GENERAL INFO

Title: 000010824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6350
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: -401.583759887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7446 0.1295 -0.0003 0.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4024 -48.6424 -58.8876 5.8533 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -401.583757651 Eh
Zero-point correction 0.146408 Eh
Thermal correction to Energy 0.155085 Eh
Thermal correction to Enthalpy 0.156029 Eh
Thermal correction to Gibbs Free Energy 0.113446 Eh
Sum of electronic and zero-point Energies -401.437350 Eh
Sum of electronic and thermal Energies -401.428672 Eh
Sum of electronic and thermal Enthalpies -401.427728 Eh
Sum of electronic and thermal Free Energies -401.470311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7425 0.1409 0.0003 0.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1525 -48.8166 -58.8876 -5.6299 0.0003 -0.0002

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