GENERAL INFO

Title: 000027502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.416227215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.8245 -3.5523 3.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3133 -97.2842 -90.9451 -0.0003 0.0577 7.9931

JOB |

Energies

Energy Value Units
SCF Done: -708.416228933 Eh
Zero-point correction 0.237752 Eh
Thermal correction to Energy 0.250785 Eh
Thermal correction to Enthalpy 0.251729 Eh
Thermal correction to Gibbs Free Energy 0.197724 Eh
Sum of electronic and zero-point Energies -708.178477 Eh
Sum of electronic and thermal Energies -708.165444 Eh
Sum of electronic and thermal Enthalpies -708.164500 Eh
Sum of electronic and thermal Free Energies -708.218504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.8803 3.5389 3.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3136 -97.4471 -90.7153 -0.0137 -0.0005 7.7172

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