GENERAL INFO

Title: 000099578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63385
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: -864.620684742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 -1.5918 0.4021 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2530 -116.5349 -116.2023 4.6517 6.0880 2.4400

JOB |

Energies

Energy Value Units
SCF Done: -864.620665052 Eh
Zero-point correction 0.353251 Eh
Thermal correction to Energy 0.375229 Eh
Thermal correction to Enthalpy 0.376174 Eh
Thermal correction to Gibbs Free Energy 0.298921 Eh
Sum of electronic and zero-point Energies -864.267414 Eh
Sum of electronic and thermal Energies -864.245436 Eh
Sum of electronic and thermal Enthalpies -864.244491 Eh
Sum of electronic and thermal Free Energies -864.321744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6666 -1.4051 -0.1471 2.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7174 -118.3750 -114.8603 -3.3566 7.1593 0.8956

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