GENERAL INFO

Title: 000210875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O3
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: -1188.70962474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5293 -0.0144 -1.0237 4.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1803 -153.5088 -153.6705 -5.5287 -10.6280 4.6289

JOB |

Energies

Energy Value Units
SCF Done: -1188.70954651 Eh
Zero-point correction 0.457477 Eh
Thermal correction to Energy 0.484277 Eh
Thermal correction to Enthalpy 0.485221 Eh
Thermal correction to Gibbs Free Energy 0.395145 Eh
Sum of electronic and zero-point Energies -1188.252069 Eh
Sum of electronic and thermal Energies -1188.225270 Eh
Sum of electronic and thermal Enthalpies -1188.224325 Eh
Sum of electronic and thermal Free Energies -1188.314401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5982 -0.5285 0.3715 4.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9038 -151.5521 -157.5687 9.2790 1.3309 2.8574

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