GENERAL INFO

Title: 000005931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -401.583339393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3059 2.0127 0.0075 3.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4594 -47.0450 -58.7790 5.4881 0.7180 0.4258

JOB |

Energies

Energy Value Units
SCF Done: -401.583332605 Eh
Zero-point correction 0.145539 Eh
Thermal correction to Energy 0.154528 Eh
Thermal correction to Enthalpy 0.155472 Eh
Thermal correction to Gibbs Free Energy 0.112052 Eh
Sum of electronic and zero-point Energies -401.437793 Eh
Sum of electronic and thermal Energies -401.428805 Eh
Sum of electronic and thermal Enthalpies -401.427861 Eh
Sum of electronic and thermal Free Energies -401.471281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2665 2.0570 0.0105 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4982 -47.2679 -58.8110 -5.5488 0.0377 0.0199

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