GENERAL INFO

Title: 000216286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO
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: -908.237605025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 -1.5863 1.4264 2.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5209 -126.2640 -133.0920 3.5743 -4.4002 -3.7304

JOB |

Energies

Energy Value Units
SCF Done: -908.237702153 Eh
Zero-point correction 0.442575 Eh
Thermal correction to Energy 0.465054 Eh
Thermal correction to Enthalpy 0.465998 Eh
Thermal correction to Gibbs Free Energy 0.392260 Eh
Sum of electronic and zero-point Energies -907.795127 Eh
Sum of electronic and thermal Energies -907.772648 Eh
Sum of electronic and thermal Enthalpies -907.771704 Eh
Sum of electronic and thermal Free Energies -907.845443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 -1.6370 1.3241 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9497 -125.4101 -133.3984 3.5789 -4.0722 -3.5822

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