GENERAL INFO

Title: 000117923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.109502051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9368 0.4586 0.0043 6.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9728 -49.8630 -71.8680 -4.2447 0.3228 0.2683

JOB |

Energies

Energy Value Units
SCF Done: -516.109501626 Eh
Zero-point correction 0.177193 Eh
Thermal correction to Energy 0.187428 Eh
Thermal correction to Enthalpy 0.188372 Eh
Thermal correction to Gibbs Free Energy 0.139338 Eh
Sum of electronic and zero-point Energies -515.932308 Eh
Sum of electronic and thermal Energies -515.922074 Eh
Sum of electronic and thermal Enthalpies -515.921130 Eh
Sum of electronic and thermal Free Energies -515.970164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6137 0.5280 0.0557 6.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8834 -49.8431 -71.8736 -4.1807 0.1910 0.0084

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