GENERAL INFO

Title: 000296148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186452
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: -673.922190599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7162 -1.7835 1.5874 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4669 -94.9273 -95.7455 7.0903 1.0190 1.3036

JOB |

Energies

Energy Value Units
SCF Done: -673.922140036 Eh
Zero-point correction 0.302291 Eh
Thermal correction to Energy 0.316106 Eh
Thermal correction to Enthalpy 0.317050 Eh
Thermal correction to Gibbs Free Energy 0.258766 Eh
Sum of electronic and zero-point Energies -673.619849 Eh
Sum of electronic and thermal Energies -673.606034 Eh
Sum of electronic and thermal Enthalpies -673.605090 Eh
Sum of electronic and thermal Free Energies -673.663374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2400 1.0698 1.8792 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5862 -93.2976 -95.7530 6.6306 1.0743 0.9478

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