GENERAL INFO

Title: 000224128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131230
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: -945.131947585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7634 -1.0558 0.8305 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6877 -136.7531 -140.5928 3.0929 -2.0889 -2.8706

JOB |

Energies

Energy Value Units
SCF Done: -945.131956051 Eh
Zero-point correction 0.427870 Eh
Thermal correction to Energy 0.451025 Eh
Thermal correction to Enthalpy 0.451969 Eh
Thermal correction to Gibbs Free Energy 0.373702 Eh
Sum of electronic and zero-point Energies -944.704086 Eh
Sum of electronic and thermal Energies -944.680931 Eh
Sum of electronic and thermal Enthalpies -944.679987 Eh
Sum of electronic and thermal Free Energies -944.758254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7947 -0.9317 -0.8352 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7412 -136.3881 -140.5748 -3.5250 -2.0283 2.9964

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