GENERAL INFO

Title: 000070939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46661
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: -362.281322632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2506 -1.9528 0.8933 4.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2721 -44.8303 -46.5705 -1.2397 1.8489 -0.3013

JOB |

Energies

Energy Value Units
SCF Done: -362.281331417 Eh
Zero-point correction 0.117638 Eh
Thermal correction to Energy 0.124783 Eh
Thermal correction to Enthalpy 0.125727 Eh
Thermal correction to Gibbs Free Energy 0.086156 Eh
Sum of electronic and zero-point Energies -362.163694 Eh
Sum of electronic and thermal Energies -362.156548 Eh
Sum of electronic and thermal Enthalpies -362.155604 Eh
Sum of electronic and thermal Free Energies -362.195175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2684 1.9090 0.9031 4.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0277 -44.9141 -46.6223 -1.4103 -2.0278 0.2504

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