GENERAL INFO

Title: 000154541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97609
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: -551.481452818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 -1.3421 1.9623 3.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2818 -77.1574 -68.2004 -7.7033 -5.8364 3.1058

JOB |

Energies

Energy Value Units
SCF Done: -551.481456756 Eh
Zero-point correction 0.138895 Eh
Thermal correction to Energy 0.147559 Eh
Thermal correction to Enthalpy 0.148503 Eh
Thermal correction to Gibbs Free Energy 0.105221 Eh
Sum of electronic and zero-point Energies -551.342561 Eh
Sum of electronic and thermal Energies -551.333898 Eh
Sum of electronic and thermal Enthalpies -551.332954 Eh
Sum of electronic and thermal Free Energies -551.376236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2666 1.2753 2.0081 3.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6507 -77.3641 -68.3874 -7.6149 5.5390 -3.1501

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