GENERAL INFO

Title: 000138869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71735
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: -515.761213220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7012 0.3611 0.0000 0.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7449 -60.4263 -73.9522 3.6793 0.0003 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -515.761212320 Eh
Zero-point correction 0.164431 Eh
Thermal correction to Energy 0.174000 Eh
Thermal correction to Enthalpy 0.174945 Eh
Thermal correction to Gibbs Free Energy 0.129563 Eh
Sum of electronic and zero-point Energies -515.596781 Eh
Sum of electronic and thermal Energies -515.587212 Eh
Sum of electronic and thermal Enthalpies -515.586268 Eh
Sum of electronic and thermal Free Energies -515.631649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 0.3308 0.0000 0.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2964 -60.7166 -73.9517 3.7371 0.0003 0.0008

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