GENERAL INFO

Title: 000040962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -804.387429570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0897 5.5281 4.1491 7.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5888 -106.4144 -110.0138 -9.0181 -5.2245 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -804.387418984 Eh
Zero-point correction 0.315735 Eh
Thermal correction to Energy 0.335390 Eh
Thermal correction to Enthalpy 0.336334 Eh
Thermal correction to Gibbs Free Energy 0.263949 Eh
Sum of electronic and zero-point Energies -804.071684 Eh
Sum of electronic and thermal Energies -804.052029 Eh
Sum of electronic and thermal Enthalpies -804.051085 Eh
Sum of electronic and thermal Free Energies -804.123470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1116 -5.7768 -3.7773 7.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6913 -106.7047 -110.1928 10.3703 5.5246 -0.2919

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