GENERAL INFO

Title: 000066582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39318
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: -589.721391320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1555 3.3300 -0.4539 3.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7836 -70.9590 -79.2246 2.6181 -0.8883 3.6998

JOB |

Energies

Energy Value Units
SCF Done: -589.721347690 Eh
Zero-point correction 0.146168 Eh
Thermal correction to Energy 0.156062 Eh
Thermal correction to Enthalpy 0.157006 Eh
Thermal correction to Gibbs Free Energy 0.110182 Eh
Sum of electronic and zero-point Energies -589.575180 Eh
Sum of electronic and thermal Energies -589.565286 Eh
Sum of electronic and thermal Enthalpies -589.564342 Eh
Sum of electronic and thermal Free Energies -589.611166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2968 3.2351 -0.4482 3.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6734 -70.6147 -79.2100 2.9659 -0.9760 3.6927

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