GENERAL INFO

Title: 000074201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -362.325366482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8437 -0.0689 0.0000 0.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6445 -45.1021 -49.5666 2.0997 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -362.325364229 Eh
Zero-point correction 0.118376 Eh
Thermal correction to Energy 0.125385 Eh
Thermal correction to Enthalpy 0.126329 Eh
Thermal correction to Gibbs Free Energy 0.087105 Eh
Sum of electronic and zero-point Energies -362.206988 Eh
Sum of electronic and thermal Energies -362.199979 Eh
Sum of electronic and thermal Enthalpies -362.199035 Eh
Sum of electronic and thermal Free Energies -362.238259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8448 -0.0533 0.0000 0.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4060 -45.1749 -49.5666 1.9806 0.0000 0.0000

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