GENERAL INFO

Title: 000299214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.673637146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8834 -1.5734 1.4030 3.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8798 -85.8242 -93.4016 0.7449 -1.9148 1.7958

JOB |

Energies

Energy Value Units
SCF Done: -634.673621857 Eh
Zero-point correction 0.267142 Eh
Thermal correction to Energy 0.282884 Eh
Thermal correction to Enthalpy 0.283828 Eh
Thermal correction to Gibbs Free Energy 0.223998 Eh
Sum of electronic and zero-point Energies -634.406480 Eh
Sum of electronic and thermal Energies -634.390738 Eh
Sum of electronic and thermal Enthalpies -634.389794 Eh
Sum of electronic and thermal Free Energies -634.449624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8876 1.7718 1.1311 3.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6834 -86.5539 -92.7511 0.9114 1.8474 -2.9692

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