GENERAL INFO

Title: 000036378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -729.203089018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0867 -2.3511 -2.6809 4.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6076 -98.8745 -94.5620 2.1306 -2.0038 -1.3042

JOB |

Energies

Energy Value Units
SCF Done: -729.203047174 Eh
Zero-point correction 0.315418 Eh
Thermal correction to Energy 0.332284 Eh
Thermal correction to Enthalpy 0.333228 Eh
Thermal correction to Gibbs Free Energy 0.268991 Eh
Sum of electronic and zero-point Energies -728.887630 Eh
Sum of electronic and thermal Energies -728.870764 Eh
Sum of electronic and thermal Enthalpies -728.869819 Eh
Sum of electronic and thermal Free Energies -728.934056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8453 -2.2913 2.8996 4.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2647 -98.2916 -94.2077 -2.2317 -0.8264 1.5576

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