GENERAL INFO

Title: 000216496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O
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: -961.161919662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7868 2.6343 -2.9266 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6651 -139.9221 -133.1970 1.7393 -4.7094 10.9453

JOB |

Energies

Energy Value Units
SCF Done: -961.161913922 Eh
Zero-point correction 0.415413 Eh
Thermal correction to Energy 0.438562 Eh
Thermal correction to Enthalpy 0.439506 Eh
Thermal correction to Gibbs Free Energy 0.360015 Eh
Sum of electronic and zero-point Energies -960.746501 Eh
Sum of electronic and thermal Energies -960.723352 Eh
Sum of electronic and thermal Enthalpies -960.722408 Eh
Sum of electronic and thermal Free Energies -960.801899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3585 -0.5622 -3.7370 4.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9304 -125.6855 -147.8184 -2.8674 -0.8601 0.1978

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