GENERAL INFO

Title: 000030275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3
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: -864.641056976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3827 -1.8401 -0.6832 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1519 -112.2937 -117.5316 -7.0730 1.5395 -3.1507

JOB |

Energies

Energy Value Units
SCF Done: -864.641029344 Eh
Zero-point correction 0.353049 Eh
Thermal correction to Energy 0.374725 Eh
Thermal correction to Enthalpy 0.375670 Eh
Thermal correction to Gibbs Free Energy 0.299985 Eh
Sum of electronic and zero-point Energies -864.287980 Eh
Sum of electronic and thermal Energies -864.266304 Eh
Sum of electronic and thermal Enthalpies -864.265360 Eh
Sum of electronic and thermal Free Energies -864.341044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 3.5043 0.4898 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1041 -109.9949 -117.8001 -10.1202 -1.2792 -2.9200

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