GENERAL INFO

Title: 000000403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5097
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: -362.341133485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3403 -1.5441 0.0014 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3124 -39.1736 -52.6822 5.9390 0.0054 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -362.341133233 Eh
Zero-point correction 0.117914 Eh
Thermal correction to Energy 0.125403 Eh
Thermal correction to Enthalpy 0.126347 Eh
Thermal correction to Gibbs Free Energy 0.086830 Eh
Sum of electronic and zero-point Energies -362.223219 Eh
Sum of electronic and thermal Energies -362.215730 Eh
Sum of electronic and thermal Enthalpies -362.214786 Eh
Sum of electronic and thermal Free Energies -362.254303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3198 1.5748 0.0014 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2227 -39.3805 -52.6822 5.9595 -0.0053 0.0001

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