GENERAL INFO

Title: 000099864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63197
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: -864.620078983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2398 -1.4432 -0.4675 1.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9394 -115.9721 -113.5306 -4.8063 -9.3212 2.6131

JOB |

Energies

Energy Value Units
SCF Done: -864.620066900 Eh
Zero-point correction 0.352259 Eh
Thermal correction to Energy 0.374356 Eh
Thermal correction to Enthalpy 0.375300 Eh
Thermal correction to Gibbs Free Energy 0.296984 Eh
Sum of electronic and zero-point Energies -864.267808 Eh
Sum of electronic and thermal Energies -864.245711 Eh
Sum of electronic and thermal Enthalpies -864.244767 Eh
Sum of electronic and thermal Free Energies -864.323083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0779 1.6053 -0.3199 1.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3538 -114.3642 -113.9735 -4.8429 8.4623 -3.8587

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