GENERAL INFO

Title: 000050817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32769
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: -804.372714542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6827 -3.7474 0.8962 4.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7753 -106.7148 -111.4583 -11.7928 -3.2434 1.9094

JOB |

Energies

Energy Value Units
SCF Done: -804.372692934 Eh
Zero-point correction 0.318309 Eh
Thermal correction to Energy 0.336033 Eh
Thermal correction to Enthalpy 0.336977 Eh
Thermal correction to Gibbs Free Energy 0.270891 Eh
Sum of electronic and zero-point Energies -804.054384 Eh
Sum of electronic and thermal Energies -804.036660 Eh
Sum of electronic and thermal Enthalpies -804.035716 Eh
Sum of electronic and thermal Free Energies -804.101802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6940 -3.6389 1.2422 4.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0167 -106.9142 -111.7233 -12.3246 -2.1384 1.5125

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