GENERAL INFO

Title: 000003712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -477.704226730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1062 2.6019 0.2453 3.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7003 -50.6402 -67.9649 3.8029 4.8544 -1.3639

JOB |

Energies

Energy Value Units
SCF Done: -477.704210102 Eh
Zero-point correction 0.159273 Eh
Thermal correction to Energy 0.168517 Eh
Thermal correction to Enthalpy 0.169461 Eh
Thermal correction to Gibbs Free Energy 0.124368 Eh
Sum of electronic and zero-point Energies -477.544937 Eh
Sum of electronic and thermal Energies -477.535693 Eh
Sum of electronic and thermal Enthalpies -477.534749 Eh
Sum of electronic and thermal Free Energies -477.579842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2659 2.4627 -0.2592 3.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6333 -50.0817 -68.0107 -2.1888 4.9077 1.0158

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