GENERAL INFO

Title: 000218214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.980765028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0455 2.0577 -3.1782 3.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0904 -93.6094 -97.5549 -4.2771 1.0933 7.9345

JOB |

Energies

Energy Value Units
SCF Done: -673.980746293 Eh
Zero-point correction 0.299422 Eh
Thermal correction to Energy 0.315119 Eh
Thermal correction to Enthalpy 0.316063 Eh
Thermal correction to Gibbs Free Energy 0.254799 Eh
Sum of electronic and zero-point Energies -673.681324 Eh
Sum of electronic and thermal Energies -673.665627 Eh
Sum of electronic and thermal Enthalpies -673.664683 Eh
Sum of electronic and thermal Free Energies -673.725948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 -1.9170 -3.2645 3.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0023 -92.9880 -98.4485 -4.0270 -0.8531 -7.7948

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