GENERAL INFO

Title: 000201935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1188.72991034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6551 2.7326 1.6059 3.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7432 -142.8071 -160.8610 -10.3880 -5.9164 1.4822

JOB |

Energies

Energy Value Units
SCF Done: -1188.72990000 Eh
Zero-point correction 0.458892 Eh
Thermal correction to Energy 0.485298 Eh
Thermal correction to Enthalpy 0.486242 Eh
Thermal correction to Gibbs Free Energy 0.400963 Eh
Sum of electronic and zero-point Energies -1188.271008 Eh
Sum of electronic and thermal Energies -1188.244602 Eh
Sum of electronic and thermal Enthalpies -1188.243658 Eh
Sum of electronic and thermal Free Energies -1188.328937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6420 -2.7610 1.5704 3.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3739 -142.2912 -160.8711 -10.0349 5.5264 -1.4010

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