GENERAL INFO

Title: 000120862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.848200960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3750 -1.1473 -1.6011 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0643 -122.1382 -134.5641 -3.2867 5.7229 -3.7373

JOB |

Energies

Energy Value Units
SCF Done: -905.848244646 Eh
Zero-point correction 0.401010 Eh
Thermal correction to Energy 0.421853 Eh
Thermal correction to Enthalpy 0.422798 Eh
Thermal correction to Gibbs Free Energy 0.347872 Eh
Sum of electronic and zero-point Energies -905.447234 Eh
Sum of electronic and thermal Energies -905.426391 Eh
Sum of electronic and thermal Enthalpies -905.425447 Eh
Sum of electronic and thermal Free Energies -905.500373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 0.8348 -1.7913 2.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6408 -122.3604 -135.7597 -4.8857 -4.2933 0.1211

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