GENERAL INFO

Title: 000286958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO
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: -946.298308742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1192 -3.1249 -2.2484 4.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0368 -130.4936 -147.1494 -1.6606 2.8747 -8.9457

JOB |

Energies

Energy Value Units
SCF Done: -946.298340353 Eh
Zero-point correction 0.449560 Eh
Thermal correction to Energy 0.472785 Eh
Thermal correction to Enthalpy 0.473729 Eh
Thermal correction to Gibbs Free Energy 0.399257 Eh
Sum of electronic and zero-point Energies -945.848780 Eh
Sum of electronic and thermal Energies -945.825555 Eh
Sum of electronic and thermal Enthalpies -945.824611 Eh
Sum of electronic and thermal Free Energies -945.899084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1465 2.9952 2.3837 4.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7377 -129.7537 -148.3779 2.0853 -2.4895 -7.8992

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