GENERAL INFO

Title: 000049035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 3
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: -1059.73692983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7974 -0.7780 2.2443 2.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9290 -127.2929 -150.1612 7.4119 -3.8800 -3.2125

JOB |

Energies

Energy Value Units
SCF Done: -1059.73690263 Eh
Zero-point correction 0.474501 Eh
Thermal correction to Energy 0.499264 Eh
Thermal correction to Enthalpy 0.500208 Eh
Thermal correction to Gibbs Free Energy 0.417653 Eh
Sum of electronic and zero-point Energies -1059.262401 Eh
Sum of electronic and thermal Energies -1059.237638 Eh
Sum of electronic and thermal Enthalpies -1059.236694 Eh
Sum of electronic and thermal Free Energies -1059.319250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0507 0.2761 -2.2590 2.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6492 -134.4587 -150.2741 -5.3623 5.5553 -0.8459

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