GENERAL INFO

Title: 000001340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -551.686153993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 -2.9146 -0.0001 4.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8847 -67.6742 -73.1843 -12.5802 -0.0009 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -551.686157220 Eh
Zero-point correction 0.141776 Eh
Thermal correction to Energy 0.150852 Eh
Thermal correction to Enthalpy 0.151797 Eh
Thermal correction to Gibbs Free Energy 0.107738 Eh
Sum of electronic and zero-point Energies -551.544382 Eh
Sum of electronic and thermal Energies -551.535305 Eh
Sum of electronic and thermal Enthalpies -551.534361 Eh
Sum of electronic and thermal Free Energies -551.578419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9566 -2.7723 -0.0001 4.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2261 -66.5371 -73.1839 -13.3516 -0.0011 -0.0015

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