GENERAL INFO

Title: 000039160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1167.34894881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5289 -7.0470 -7.2013 14.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9163 -109.5610 -128.3198 -34.8323 -20.8721 22.7137

JOB |

Energies

Energy Value Units
SCF Done: -1167.34901478 Eh
Zero-point correction 0.386143 Eh
Thermal correction to Energy 0.410328 Eh
Thermal correction to Enthalpy 0.411272 Eh
Thermal correction to Gibbs Free Energy 0.330941 Eh
Sum of electronic and zero-point Energies -1166.962872 Eh
Sum of electronic and thermal Energies -1166.938687 Eh
Sum of electronic and thermal Enthalpies -1166.937743 Eh
Sum of electronic and thermal Free Energies -1167.018074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1152 4.0552 -2.4965 13.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3526 -118.9437 -143.1774 -3.9174 -0.7557 -2.8112

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