GENERAL INFO

Title: 000293009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H35NO
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: -949.932539931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2720 -3.4015 -1.0398 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6037 -141.4372 -145.8600 -16.0142 -7.1012 0.9644

JOB |

Energies

Energy Value Units
SCF Done: -949.932497834 Eh
Zero-point correction 0.514591 Eh
Thermal correction to Energy 0.540240 Eh
Thermal correction to Enthalpy 0.541184 Eh
Thermal correction to Gibbs Free Energy 0.454036 Eh
Sum of electronic and zero-point Energies -949.417906 Eh
Sum of electronic and thermal Energies -949.392258 Eh
Sum of electronic and thermal Enthalpies -949.391313 Eh
Sum of electronic and thermal Free Energies -949.478461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2710 -3.5183 -0.5241 3.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8202 -141.2261 -146.0652 -18.4621 -4.8568 0.2588

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