GENERAL INFO

Title: 000213217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.172292479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9466 0.0037 4.1026 4.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8697 -90.5450 -103.7869 -0.0801 -9.7698 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -675.172287437 Eh
Zero-point correction 0.315873 Eh
Thermal correction to Energy 0.335103 Eh
Thermal correction to Enthalpy 0.336047 Eh
Thermal correction to Gibbs Free Energy 0.268300 Eh
Sum of electronic and zero-point Energies -674.856415 Eh
Sum of electronic and thermal Energies -674.837184 Eh
Sum of electronic and thermal Enthalpies -674.836240 Eh
Sum of electronic and thermal Free Energies -674.903987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9242 0.0069 4.1077 4.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7059 -90.5451 -104.3164 -0.0873 -9.6010 -0.0363

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