GENERAL INFO

Title: /geo_opt 3b_core_t1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311889
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mayer, Péter
Formula: C13H10O
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -576.429145323 Eh

Spin

S^2

S**2 before annihilation = 2.0149

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2864 -1.1254 -0.0002 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9934 -72.3297 -88.0181 -6.3467 -0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -576.429145323 Eh
Zero-point correction 0.189631 Eh
Thermal correction to Energy 0.200389 Eh
Thermal correction to Enthalpy 0.201333 Eh
Thermal correction to Gibbs Free Energy 0.152181 Eh
Sum of electronic and zero-point Energies -576.239514 Eh
Sum of electronic and thermal Energies -576.228756 Eh
Sum of electronic and thermal Enthalpies -576.227812 Eh
Sum of electronic and thermal Free Energies -576.276964 Eh

Spin

S^2

S**2 before annihilation = 2.0149

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2864 -1.1254 -0.0002 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9934 -72.3297 -88.0181 -6.3467 -0.0009 -0.0002

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