GENERAL INFO

Title: 000082571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52211
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: -589.733331525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6784 -0.7410 0.0002 1.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6949 -74.2048 -77.4184 -13.5455 0.0032 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -589.733330300 Eh
Zero-point correction 0.146685 Eh
Thermal correction to Energy 0.156456 Eh
Thermal correction to Enthalpy 0.157400 Eh
Thermal correction to Gibbs Free Energy 0.110965 Eh
Sum of electronic and zero-point Energies -589.586645 Eh
Sum of electronic and thermal Energies -589.576874 Eh
Sum of electronic and thermal Enthalpies -589.575930 Eh
Sum of electronic and thermal Free Energies -589.622366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6854 -0.7346 -0.0002 1.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3072 -74.4692 -77.4184 13.5018 0.0031 0.0007

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