GENERAL INFO

Title: 000286156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178715
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: -727.091433998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7114 2.5706 2.2298 5.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3183 -99.2761 -95.3576 -4.3340 -0.4615 1.0519

JOB |

Energies

Energy Value Units
SCF Done: -727.091475627 Eh
Zero-point correction 0.283330 Eh
Thermal correction to Energy 0.300764 Eh
Thermal correction to Enthalpy 0.301708 Eh
Thermal correction to Gibbs Free Energy 0.237717 Eh
Sum of electronic and zero-point Energies -726.808146 Eh
Sum of electronic and thermal Energies -726.790712 Eh
Sum of electronic and thermal Enthalpies -726.789767 Eh
Sum of electronic and thermal Free Energies -726.853759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8027 3.1981 0.7015 5.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0497 -96.1132 -98.8072 4.8276 1.1528 -2.2988

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