GENERAL INFO

Title: 000005801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2491
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: -362.345901806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0186 -0.3369 -0.0031 1.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2992 -33.5202 -52.7408 1.0383 -0.0094 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -362.345902018 Eh
Zero-point correction 0.118629 Eh
Thermal correction to Energy 0.125812 Eh
Thermal correction to Enthalpy 0.126756 Eh
Thermal correction to Gibbs Free Energy 0.087901 Eh
Sum of electronic and zero-point Energies -362.227273 Eh
Sum of electronic and thermal Energies -362.220090 Eh
Sum of electronic and thermal Enthalpies -362.219146 Eh
Sum of electronic and thermal Free Energies -362.258001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0179 0.3392 0.0030 1.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4461 -33.5247 -52.7408 -1.0830 0.0071 -0.0067

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