GENERAL INFO

Title: 000188692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -752.426418039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9068 -0.0219 -1.7928 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5437 -105.2483 -107.0682 -0.7968 -1.7559 -3.6109

JOB |

Energies

Energy Value Units
SCF Done: -752.426382164 Eh
Zero-point correction 0.358749 Eh
Thermal correction to Energy 0.374716 Eh
Thermal correction to Enthalpy 0.375661 Eh
Thermal correction to Gibbs Free Energy 0.315785 Eh
Sum of electronic and zero-point Energies -752.067633 Eh
Sum of electronic and thermal Energies -752.051666 Eh
Sum of electronic and thermal Enthalpies -752.050722 Eh
Sum of electronic and thermal Free Energies -752.110597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0505 0.0552 1.7120 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6076 -105.1754 -107.1179 1.5082 1.2316 -3.5076

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