GENERAL INFO

Title: 000129645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -573.409323941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9629 3.9428 2.3681 4.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9880 -72.4268 -78.7846 -12.9033 -7.4234 -3.2829

JOB |

Energies

Energy Value Units
SCF Done: -573.409263107 Eh
Zero-point correction 0.223728 Eh
Thermal correction to Energy 0.237303 Eh
Thermal correction to Enthalpy 0.238247 Eh
Thermal correction to Gibbs Free Energy 0.179988 Eh
Sum of electronic and zero-point Energies -573.185535 Eh
Sum of electronic and thermal Energies -573.171961 Eh
Sum of electronic and thermal Enthalpies -573.171016 Eh
Sum of electronic and thermal Free Energies -573.229275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 -3.5720 2.9190 4.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2741 -72.0416 -79.9935 -11.1970 8.6986 2.6786

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