GENERAL INFO

Title: 000061414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -890.067425784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8784 -0.5795 1.6446 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1790 -130.1696 -128.0210 2.1089 -8.2442 5.3060

JOB |

Energies

Energy Value Units
SCF Done: -890.067431227 Eh
Zero-point correction 0.422926 Eh
Thermal correction to Energy 0.445996 Eh
Thermal correction to Enthalpy 0.446940 Eh
Thermal correction to Gibbs Free Energy 0.366621 Eh
Sum of electronic and zero-point Energies -889.644505 Eh
Sum of electronic and thermal Energies -889.621435 Eh
Sum of electronic and thermal Enthalpies -889.620491 Eh
Sum of electronic and thermal Free Energies -889.700810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9994 -0.5050 1.5997 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1501 -129.3916 -127.3192 3.9198 -8.6271 3.3175

Report data Creative Commons License
This HTML file Creative Commons License