GENERAL INFO

Title: 000206556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.088461451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 -1.6513 1.4421 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6720 -142.2866 -134.5252 4.0281 -0.0733 -4.9540

JOB |

Energies

Energy Value Units
SCF Done: -945.088293157 Eh
Zero-point correction 0.427597 Eh
Thermal correction to Energy 0.448244 Eh
Thermal correction to Enthalpy 0.449188 Eh
Thermal correction to Gibbs Free Energy 0.378204 Eh
Sum of electronic and zero-point Energies -944.660696 Eh
Sum of electronic and thermal Energies -944.640049 Eh
Sum of electronic and thermal Enthalpies -944.639105 Eh
Sum of electronic and thermal Free Energies -944.710089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 -1.5063 -1.6202 2.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0003 -143.4947 -133.2380 -2.4057 -0.6089 4.1318

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