GENERAL INFO

Title: 000263951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.464379510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1545 1.9031 0.1758 5.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2353 -77.7290 -104.3085 0.2496 0.5448 0.4848

JOB |

Energies

Energy Value Units
SCF Done: -708.464372016 Eh
Zero-point correction 0.237558 Eh
Thermal correction to Energy 0.251983 Eh
Thermal correction to Enthalpy 0.252927 Eh
Thermal correction to Gibbs Free Energy 0.196824 Eh
Sum of electronic and zero-point Energies -708.226814 Eh
Sum of electronic and thermal Energies -708.212390 Eh
Sum of electronic and thermal Enthalpies -708.211445 Eh
Sum of electronic and thermal Free Energies -708.267548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1268 1.9844 -0.0010 5.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4753 -77.7683 -104.2992 -0.7853 -0.0042 0.0015

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