GENERAL INFO

Title: 000023481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16052
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: -864.596676034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7243 1.9551 0.0332 2.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1295 -108.5451 -109.8340 5.0364 4.0232 6.8611

JOB |

Energies

Energy Value Units
SCF Done: -864.596635974 Eh
Zero-point correction 0.351660 Eh
Thermal correction to Energy 0.373982 Eh
Thermal correction to Enthalpy 0.374926 Eh
Thermal correction to Gibbs Free Energy 0.298352 Eh
Sum of electronic and zero-point Energies -864.244976 Eh
Sum of electronic and thermal Energies -864.222654 Eh
Sum of electronic and thermal Enthalpies -864.221710 Eh
Sum of electronic and thermal Free Energies -864.298284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7462 1.9144 0.3569 2.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2550 -105.9022 -112.4650 -5.6235 2.8755 -6.3196

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