GENERAL INFO

Title: 000007510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4343
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: -362.318388057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 -3.5623 0.2053 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0960 -47.7824 -45.8559 0.6879 -1.7716 -0.1986

JOB |

Energies

Energy Value Units
SCF Done: -362.318397797 Eh
Zero-point correction 0.118419 Eh
Thermal correction to Energy 0.125485 Eh
Thermal correction to Enthalpy 0.126429 Eh
Thermal correction to Gibbs Free Energy 0.086519 Eh
Sum of electronic and zero-point Energies -362.199978 Eh
Sum of electronic and thermal Energies -362.192913 Eh
Sum of electronic and thermal Enthalpies -362.191969 Eh
Sum of electronic and thermal Free Energies -362.231878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4928 3.4066 -0.9405 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8453 -47.8270 -46.0231 1.8492 1.1756 0.7247

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