GENERAL INFO

Title: 000233828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
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: -727.125648322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 1.4008 1.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7876 -114.2215 -93.9592 11.7688 0.0024 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -727.125648061 Eh
Zero-point correction 0.288872 Eh
Thermal correction to Energy 0.303875 Eh
Thermal correction to Enthalpy 0.304819 Eh
Thermal correction to Gibbs Free Energy 0.242812 Eh
Sum of electronic and zero-point Energies -726.836776 Eh
Sum of electronic and thermal Energies -726.821773 Eh
Sum of electronic and thermal Enthalpies -726.820829 Eh
Sum of electronic and thermal Free Energies -726.882836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 1.4007 1.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0924 -114.9165 -94.2987 10.7785 0.0016 -0.0016

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