GENERAL INFO

Title: 000283980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O2
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: -1038.67182490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -1.4571 -0.0042 1.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6520 -146.7044 -147.8087 0.1151 -17.5933 -0.0820

JOB |

Energies

Energy Value Units
SCF Done: -1038.67166533 Eh
Zero-point correction 0.467993 Eh
Thermal correction to Energy 0.491532 Eh
Thermal correction to Enthalpy 0.492476 Eh
Thermal correction to Gibbs Free Energy 0.415237 Eh
Sum of electronic and zero-point Energies -1038.203672 Eh
Sum of electronic and thermal Energies -1038.180134 Eh
Sum of electronic and thermal Enthalpies -1038.179190 Eh
Sum of electronic and thermal Free Energies -1038.256428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.0024 1.4572 1.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6951 -139.7628 -147.2955 -20.9570 -0.0400 -0.0174

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