GENERAL INFO

Title: 000193014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 4
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: -1014.73661480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5699 0.3515 -0.1674 2.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9165 -129.6831 -117.2506 -0.9046 5.5798 0.6321

JOB |

Energies

Energy Value Units
SCF Done: -1014.73659230 Eh
Zero-point correction 0.347243 Eh
Thermal correction to Energy 0.369395 Eh
Thermal correction to Enthalpy 0.370339 Eh
Thermal correction to Gibbs Free Energy 0.295023 Eh
Sum of electronic and zero-point Energies -1014.389349 Eh
Sum of electronic and thermal Energies -1014.367198 Eh
Sum of electronic and thermal Enthalpies -1014.366253 Eh
Sum of electronic and thermal Free Energies -1014.441569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5608 0.2139 0.3897 2.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8133 -127.8427 -119.8424 -0.9851 6.5465 -4.5095

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