GENERAL INFO

Title: 000019968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15182
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: -515.727418188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2641 4.4883 -0.0001 4.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4507 -74.0607 -73.8615 -3.6400 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -515.727401668 Eh
Zero-point correction 0.164404 Eh
Thermal correction to Energy 0.173780 Eh
Thermal correction to Enthalpy 0.174725 Eh
Thermal correction to Gibbs Free Energy 0.130077 Eh
Sum of electronic and zero-point Energies -515.562998 Eh
Sum of electronic and thermal Energies -515.553621 Eh
Sum of electronic and thermal Enthalpies -515.552677 Eh
Sum of electronic and thermal Free Energies -515.597324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 -4.3755 0.0001 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9675 -74.7336 -73.8615 -1.9563 -0.0003 -0.0001

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