GENERAL INFO

Title: 000146594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1207.36636203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6660 -0.7477 1.0635 2.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6865 -158.6812 -148.8787 -4.6039 -4.6219 -8.0649

JOB |

Energies

Energy Value Units
SCF Done: -1207.36645178 Eh
Zero-point correction 0.424996 Eh
Thermal correction to Energy 0.449635 Eh
Thermal correction to Enthalpy 0.450579 Eh
Thermal correction to Gibbs Free Energy 0.369064 Eh
Sum of electronic and zero-point Energies -1206.941456 Eh
Sum of electronic and thermal Energies -1206.916817 Eh
Sum of electronic and thermal Enthalpies -1206.915873 Eh
Sum of electronic and thermal Free Energies -1206.997388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7234 0.6945 -1.0061 2.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2437 -157.4904 -149.7788 4.8076 5.0697 -8.2224

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