GENERAL INFO

Title: 000030519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 2
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: -843.653062822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3521 -2.2625 0.2055 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7211 -112.1688 -117.5854 8.5328 -4.2354 -0.1411

JOB |

Energies

Energy Value Units
SCF Done: -843.653063481 Eh
Zero-point correction 0.348077 Eh
Thermal correction to Energy 0.367011 Eh
Thermal correction to Enthalpy 0.367955 Eh
Thermal correction to Gibbs Free Energy 0.299073 Eh
Sum of electronic and zero-point Energies -843.304986 Eh
Sum of electronic and thermal Energies -843.286052 Eh
Sum of electronic and thermal Enthalpies -843.285108 Eh
Sum of electronic and thermal Free Energies -843.353991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3427 2.2752 -0.1031 2.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1760 -112.3055 -117.6003 -9.1535 3.7951 0.1095

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