GENERAL INFO

Title: 000008358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8775
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: -515.775731656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -0.4768 -0.0045 0.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1683 -57.6900 -77.0650 -9.8510 -0.0058 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -515.775727361 Eh
Zero-point correction 0.164487 Eh
Thermal correction to Energy 0.174474 Eh
Thermal correction to Enthalpy 0.175418 Eh
Thermal correction to Gibbs Free Energy 0.129788 Eh
Sum of electronic and zero-point Energies -515.611240 Eh
Sum of electronic and thermal Energies -515.601253 Eh
Sum of electronic and thermal Enthalpies -515.600309 Eh
Sum of electronic and thermal Free Energies -515.645939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4499 0.4826 0.0045 0.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9477 -58.0006 -77.0650 9.8595 0.0062 0.0173

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