GENERAL INFO

Title: 000043448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 2
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: -728.179395416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9073 1.1951 1.5557 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4994 -96.6495 -97.5555 -5.5738 -4.3106 -2.6754

JOB |

Energies

Energy Value Units
SCF Done: -728.179385732 Eh
Zero-point correction 0.302367 Eh
Thermal correction to Energy 0.321122 Eh
Thermal correction to Enthalpy 0.322066 Eh
Thermal correction to Gibbs Free Energy 0.253115 Eh
Sum of electronic and zero-point Energies -727.877019 Eh
Sum of electronic and thermal Energies -727.858264 Eh
Sum of electronic and thermal Enthalpies -727.857320 Eh
Sum of electronic and thermal Free Energies -727.926270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9233 1.3026 1.4575 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4697 -97.4029 -97.0460 -5.5263 -3.7656 -2.7983

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