GENERAL INFO

Title: 000053279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33468
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: -804.374049232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1205 2.6689 2.9767 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9328 -95.7014 -112.3122 5.0189 0.6149 2.0128

JOB |

Energies

Energy Value Units
SCF Done: -804.374017741 Eh
Zero-point correction 0.318714 Eh
Thermal correction to Energy 0.336597 Eh
Thermal correction to Enthalpy 0.337542 Eh
Thermal correction to Gibbs Free Energy 0.270522 Eh
Sum of electronic and zero-point Energies -804.055304 Eh
Sum of electronic and thermal Energies -804.037420 Eh
Sum of electronic and thermal Enthalpies -804.036476 Eh
Sum of electronic and thermal Free Energies -804.103496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1479 2.9383 -2.6889 4.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4576 -95.0879 -112.7394 -4.1804 -0.2335 -0.1249

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