GENERAL INFO

Title: 000200978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1016.45631168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9817 0.7708 4.0909 4.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8754 -134.9621 -144.8076 -8.9220 -3.4888 0.5860

JOB |

Energies

Energy Value Units
SCF Done: -1016.45629998 Eh
Zero-point correction 0.435907 Eh
Thermal correction to Energy 0.458345 Eh
Thermal correction to Enthalpy 0.459289 Eh
Thermal correction to Gibbs Free Energy 0.383884 Eh
Sum of electronic and zero-point Energies -1016.020393 Eh
Sum of electronic and thermal Energies -1015.997955 Eh
Sum of electronic and thermal Enthalpies -1015.997011 Eh
Sum of electronic and thermal Free Energies -1016.072416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9493 1.0777 -4.0370 4.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4811 -135.5364 -145.2567 8.5608 -2.3867 -0.0470

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