GENERAL INFO

Title: 000163016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1097.79787557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8196 4.6286 -2.0986 5.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8866 -159.4764 -146.4213 0.0630 -19.5496 -1.8581

JOB |

Energies

Energy Value Units
SCF Done: -1097.79787923 Eh
Zero-point correction 0.487763 Eh
Thermal correction to Energy 0.509113 Eh
Thermal correction to Enthalpy 0.510058 Eh
Thermal correction to Gibbs Free Energy 0.440561 Eh
Sum of electronic and zero-point Energies -1097.310116 Eh
Sum of electronic and thermal Energies -1097.288766 Eh
Sum of electronic and thermal Enthalpies -1097.287822 Eh
Sum of electronic and thermal Free Energies -1097.357318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8017 4.6120 2.1583 5.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9452 -159.7279 -146.4789 -0.1696 -19.7697 1.6983

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