GENERAL INFO

Title: 000285520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179255
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: -945.100404656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9900 1.5838 0.3996 1.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1816 -135.6212 -134.0376 2.4356 4.1743 2.9562

JOB |

Energies

Energy Value Units
SCF Done: -945.100349042 Eh
Zero-point correction 0.428450 Eh
Thermal correction to Energy 0.449593 Eh
Thermal correction to Enthalpy 0.450537 Eh
Thermal correction to Gibbs Free Energy 0.376393 Eh
Sum of electronic and zero-point Energies -944.671899 Eh
Sum of electronic and thermal Energies -944.650756 Eh
Sum of electronic and thermal Enthalpies -944.649812 Eh
Sum of electronic and thermal Free Energies -944.723956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9338 1.6550 -0.1985 1.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4290 -134.7118 -135.0939 -2.5841 3.8013 -2.8260

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