GENERAL INFO

Title: 000004630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -651.859530582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8516 -3.9172 -0.1118 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6089 -90.5741 -88.7211 -15.2114 -7.8889 -1.8258

JOB |

Energies

Energy Value Units
SCF Done: -651.859508870 Eh
Zero-point correction 0.280942 Eh
Thermal correction to Energy 0.296448 Eh
Thermal correction to Enthalpy 0.297392 Eh
Thermal correction to Gibbs Free Energy 0.234050 Eh
Sum of electronic and zero-point Energies -651.578567 Eh
Sum of electronic and thermal Energies -651.563061 Eh
Sum of electronic and thermal Enthalpies -651.562117 Eh
Sum of electronic and thermal Free Energies -651.625459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9863 3.8171 0.0282 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6010 -89.9754 -88.6594 15.2862 7.7206 -1.6703

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