GENERAL INFO

Title: 000020060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2
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: -887.184397530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.5933 -0.0001 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7690 -127.7833 -138.6366 -0.0025 5.2044 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -887.184395818 Eh
Zero-point correction 0.433861 Eh
Thermal correction to Energy 0.456595 Eh
Thermal correction to Enthalpy 0.457539 Eh
Thermal correction to Gibbs Free Energy 0.376851 Eh
Sum of electronic and zero-point Energies -886.750535 Eh
Sum of electronic and thermal Energies -886.727801 Eh
Sum of electronic and thermal Enthalpies -886.726857 Eh
Sum of electronic and thermal Free Energies -886.807545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.5933 -0.0014 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7107 -127.8250 -138.6947 -0.0023 -5.1487 -0.0004

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