GENERAL INFO

Title: 000065013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -994.932318132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3963 -2.5409 -1.6849 3.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4778 -138.4306 -131.8330 3.8659 8.7059 2.5697

JOB |

Energies

Energy Value Units
SCF Done: -994.932215866 Eh
Zero-point correction 0.362995 Eh
Thermal correction to Energy 0.384965 Eh
Thermal correction to Enthalpy 0.385910 Eh
Thermal correction to Gibbs Free Energy 0.310072 Eh
Sum of electronic and zero-point Energies -994.569220 Eh
Sum of electronic and thermal Energies -994.547250 Eh
Sum of electronic and thermal Enthalpies -994.546306 Eh
Sum of electronic and thermal Free Energies -994.622144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8636 1.8472 1.8515 3.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3751 -136.1136 -132.9346 -6.8876 -7.5833 4.1334

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