GENERAL INFO

Title: 000085604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -515.779557040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9374 -4.0613 -0.0008 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4210 -60.7678 -74.0969 15.0946 0.0047 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -515.779557984 Eh
Zero-point correction 0.164718 Eh
Thermal correction to Energy 0.174490 Eh
Thermal correction to Enthalpy 0.175434 Eh
Thermal correction to Gibbs Free Energy 0.129321 Eh
Sum of electronic and zero-point Energies -515.614840 Eh
Sum of electronic and thermal Energies -515.605068 Eh
Sum of electronic and thermal Enthalpies -515.604124 Eh
Sum of electronic and thermal Free Energies -515.650237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8451 4.1041 0.0008 4.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3907 -61.7911 -74.0970 -14.9458 -0.0043 0.0017

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