GENERAL INFO

Title: 000007518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4338
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: -362.285425945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7344 0.6704 -0.6280 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7325 -39.8469 -51.6375 0.7088 -3.9284 2.5751

JOB |

Energies

Energy Value Units
SCF Done: -362.285420363 Eh
Zero-point correction 0.118188 Eh
Thermal correction to Energy 0.125237 Eh
Thermal correction to Enthalpy 0.126182 Eh
Thermal correction to Gibbs Free Energy 0.086895 Eh
Sum of electronic and zero-point Energies -362.167232 Eh
Sum of electronic and thermal Energies -362.160183 Eh
Sum of electronic and thermal Enthalpies -362.159239 Eh
Sum of electronic and thermal Free Energies -362.198525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7537 -0.6651 0.6107 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7506 -39.9250 -51.8166 -0.5641 3.5552 2.7209

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