GENERAL INFO

Title: 000013662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 2
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: -589.709861075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 0.0000 0.0000 1.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1280 -83.2031 -76.3242 0.0010 0.0009 -6.4831

JOB |

Energies

Energy Value Units
SCF Done: -589.709861236 Eh
Zero-point correction 0.145381 Eh
Thermal correction to Energy 0.155483 Eh
Thermal correction to Enthalpy 0.156427 Eh
Thermal correction to Gibbs Free Energy 0.108977 Eh
Sum of electronic and zero-point Energies -589.564480 Eh
Sum of electronic and thermal Energies -589.554378 Eh
Sum of electronic and thermal Enthalpies -589.553434 Eh
Sum of electronic and thermal Free Energies -589.600884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1698 0.0000 0.0000 1.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1331 -83.1680 -76.3592 0.0003 0.0000 -6.5016

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