GENERAL INFO

Title: 000068092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40678
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: -589.721155035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1270 0.6819 0.1114 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4927 -69.4055 -77.5324 4.1318 0.1993 0.1159

JOB |

Energies

Energy Value Units
SCF Done: -589.721182902 Eh
Zero-point correction 0.146365 Eh
Thermal correction to Energy 0.156227 Eh
Thermal correction to Enthalpy 0.157171 Eh
Thermal correction to Gibbs Free Energy 0.108818 Eh
Sum of electronic and zero-point Energies -589.574818 Eh
Sum of electronic and thermal Energies -589.564956 Eh
Sum of electronic and thermal Enthalpies -589.564012 Eh
Sum of electronic and thermal Free Energies -589.612365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1539 0.5549 0.0331 3.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6810 -69.6977 -77.5274 4.0283 -0.0527 -0.1784

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