GENERAL INFO

Title: 000085866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -438.721903438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2669 1.2639 -0.2168 1.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0143 -54.5281 -50.9765 12.2401 -1.6443 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -438.721919246 Eh
Zero-point correction 0.144722 Eh
Thermal correction to Energy 0.153944 Eh
Thermal correction to Enthalpy 0.154888 Eh
Thermal correction to Gibbs Free Energy 0.110012 Eh
Sum of electronic and zero-point Energies -438.577197 Eh
Sum of electronic and thermal Energies -438.567975 Eh
Sum of electronic and thermal Enthalpies -438.567031 Eh
Sum of electronic and thermal Free Energies -438.611907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5114 -0.9551 -0.2279 1.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1003 -60.3723 -50.9775 12.6606 -0.0433 1.6186

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