GENERAL INFO

Title: 000286181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O3
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: -1151.90938767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6647 3.7931 -2.8060 4.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0966 -163.9089 -160.2510 10.7361 -1.4995 2.5232

JOB |

Energies

Energy Value Units
SCF Done: -1151.90921713 Eh
Zero-point correction 0.472725 Eh
Thermal correction to Energy 0.498842 Eh
Thermal correction to Enthalpy 0.499786 Eh
Thermal correction to Gibbs Free Energy 0.414048 Eh
Sum of electronic and zero-point Energies -1151.436492 Eh
Sum of electronic and thermal Energies -1151.410375 Eh
Sum of electronic and thermal Enthalpies -1151.409431 Eh
Sum of electronic and thermal Free Energies -1151.495169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7854 4.6275 0.8221 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7059 -163.2002 -159.1263 -11.3553 3.1620 -0.3273

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