GENERAL INFO

Title: 000025787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 2
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: -744.332988426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3682 -4.2683 -2.3647 5.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3361 -106.8804 -96.5153 6.3706 -3.5270 -5.7873

JOB |

Energies

Energy Value Units
SCF Done: -744.332960225 Eh
Zero-point correction 0.214863 Eh
Thermal correction to Energy 0.227932 Eh
Thermal correction to Enthalpy 0.228876 Eh
Thermal correction to Gibbs Free Energy 0.174453 Eh
Sum of electronic and zero-point Energies -744.118097 Eh
Sum of electronic and thermal Energies -744.105029 Eh
Sum of electronic and thermal Enthalpies -744.104084 Eh
Sum of electronic and thermal Free Energies -744.158507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4037 -4.6990 1.2782 5.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0213 -108.7100 -94.7062 -5.5134 -4.3669 2.3757

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