GENERAL INFO

Title: 000270549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O2
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: -1037.54289444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -3.1359 -0.0005 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5944 -156.9495 -137.1996 0.0183 -12.0030 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1037.54290221 Eh
Zero-point correction 0.446427 Eh
Thermal correction to Energy 0.469392 Eh
Thermal correction to Enthalpy 0.470337 Eh
Thermal correction to Gibbs Free Energy 0.392950 Eh
Sum of electronic and zero-point Energies -1037.096475 Eh
Sum of electronic and thermal Energies -1037.073510 Eh
Sum of electronic and thermal Enthalpies -1037.072566 Eh
Sum of electronic and thermal Free Energies -1037.149952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -3.1358 -0.0011 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9159 -157.4654 -137.8786 -0.0230 -11.5331 -0.0088

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