GENERAL INFO

Title: 000050591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 1
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: -438.449576915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8725 2.9479 -0.0001 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4109 -49.3455 -63.8382 2.9816 -0.0008 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -438.449576775 Eh
Zero-point correction 0.130982 Eh
Thermal correction to Energy 0.138808 Eh
Thermal correction to Enthalpy 0.139753 Eh
Thermal correction to Gibbs Free Energy 0.098885 Eh
Sum of electronic and zero-point Energies -438.318595 Eh
Sum of electronic and thermal Energies -438.310768 Eh
Sum of electronic and thermal Enthalpies -438.309824 Eh
Sum of electronic and thermal Free Energies -438.350692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7892 2.9993 0.0001 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7944 -49.2205 -63.8379 -2.9524 -0.0008 -0.0003

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