GENERAL INFO

Title: 000017712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -535.317243688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 -0.1020 0.0259 0.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7121 -66.1911 -76.2302 -14.2552 -1.0419 1.4512

JOB |

Energies

Energy Value Units
SCF Done: -535.317257281 Eh
Zero-point correction 0.218334 Eh
Thermal correction to Energy 0.231198 Eh
Thermal correction to Enthalpy 0.232142 Eh
Thermal correction to Gibbs Free Energy 0.177705 Eh
Sum of electronic and zero-point Energies -535.098924 Eh
Sum of electronic and thermal Energies -535.086059 Eh
Sum of electronic and thermal Enthalpies -535.085115 Eh
Sum of electronic and thermal Free Energies -535.139552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6179 -0.1214 -0.0198 0.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9555 -67.1088 -76.1928 13.8887 -1.1770 -1.4994

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