GENERAL INFO

Title: 000014535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9239
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: -515.777023294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3428 -0.2695 -0.0014 1.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6815 -56.3782 -77.0607 -3.5572 0.0014 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -515.776998576 Eh
Zero-point correction 0.164847 Eh
Thermal correction to Energy 0.174732 Eh
Thermal correction to Enthalpy 0.175676 Eh
Thermal correction to Gibbs Free Energy 0.130352 Eh
Sum of electronic and zero-point Energies -515.612151 Eh
Sum of electronic and thermal Energies -515.602267 Eh
Sum of electronic and thermal Enthalpies -515.601323 Eh
Sum of electronic and thermal Free Energies -515.646647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3500 0.2308 0.0014 1.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1001 -56.1920 -77.0603 3.6129 -0.0013 0.0055

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