GENERAL INFO

Title: 000063216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1163.13835140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5603 1.3520 -3.0177 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3389 -134.3413 -148.2004 -13.5552 -2.5153 3.3760

JOB |

Energies

Energy Value Units
SCF Done: -1163.13825161 Eh
Zero-point correction 0.376808 Eh
Thermal correction to Energy 0.398872 Eh
Thermal correction to Enthalpy 0.399816 Eh
Thermal correction to Gibbs Free Energy 0.323273 Eh
Sum of electronic and zero-point Energies -1162.761443 Eh
Sum of electronic and thermal Energies -1162.739379 Eh
Sum of electronic and thermal Enthalpies -1162.738435 Eh
Sum of electronic and thermal Free Energies -1162.814978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 1.4013 3.0463 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5562 -130.8207 -148.4734 -4.3060 -0.7037 -3.5635

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