GENERAL INFO

Title: 000007225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -438.451775434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1369 -1.0346 -0.0001 1.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7108 -57.7713 -60.6089 1.5325 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -438.451776306 Eh
Zero-point correction 0.130038 Eh
Thermal correction to Energy 0.137871 Eh
Thermal correction to Enthalpy 0.138816 Eh
Thermal correction to Gibbs Free Energy 0.097398 Eh
Sum of electronic and zero-point Energies -438.321739 Eh
Sum of electronic and thermal Energies -438.313905 Eh
Sum of electronic and thermal Enthalpies -438.312961 Eh
Sum of electronic and thermal Free Energies -438.354379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1279 -1.0358 0.0001 1.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6658 -57.8592 -60.6089 -1.3439 0.0002 0.0000

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