GENERAL INFO

Title: 000136515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69545
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: -362.329643288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9060 0.0001 -0.0158 7.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6894 -40.0743 -49.5675 -0.0011 0.2175 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -362.329643354 Eh
Zero-point correction 0.118565 Eh
Thermal correction to Energy 0.125784 Eh
Thermal correction to Enthalpy 0.126728 Eh
Thermal correction to Gibbs Free Energy 0.086636 Eh
Sum of electronic and zero-point Energies -362.211078 Eh
Sum of electronic and thermal Energies -362.203859 Eh
Sum of electronic and thermal Enthalpies -362.202915 Eh
Sum of electronic and thermal Free Energies -362.243008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9060 0.0000 0.0065 7.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0861 -40.0744 -49.5663 0.0000 0.1637 0.0003

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