GENERAL INFO

Title: 000056392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 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: -751.437892206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8014 -1.8738 0.8008 3.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5378 -92.2925 -103.1478 -1.3049 -3.1540 2.5232

JOB |

Energies

Energy Value Units
SCF Done: -751.437840501 Eh
Zero-point correction 0.344193 Eh
Thermal correction to Energy 0.363235 Eh
Thermal correction to Enthalpy 0.364179 Eh
Thermal correction to Gibbs Free Energy 0.294324 Eh
Sum of electronic and zero-point Energies -751.093648 Eh
Sum of electronic and thermal Energies -751.074606 Eh
Sum of electronic and thermal Enthalpies -751.073662 Eh
Sum of electronic and thermal Free Energies -751.143516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8042 -1.9170 -0.6811 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9910 -92.5287 -103.8809 2.5719 -2.8871 -1.7520

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