GENERAL INFO

Title: 000196442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117976
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: -1207.42755913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6087 0.9392 -1.4245 3.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3157 -159.1251 -147.8917 -0.4190 -18.8503 6.9331

JOB |

Energies

Energy Value Units
SCF Done: -1207.42746501 Eh
Zero-point correction 0.425437 Eh
Thermal correction to Energy 0.450522 Eh
Thermal correction to Enthalpy 0.451466 Eh
Thermal correction to Gibbs Free Energy 0.365652 Eh
Sum of electronic and zero-point Energies -1207.002028 Eh
Sum of electronic and thermal Energies -1206.976943 Eh
Sum of electronic and thermal Enthalpies -1206.975999 Eh
Sum of electronic and thermal Free Energies -1207.061813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6193 1.3322 1.0308 3.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0839 -161.6689 -143.7136 -3.8283 -16.3712 -5.3404

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