GENERAL INFO

Title: 000101792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 4
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: -1120.05031318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 1.1140 2.0305 3.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8006 -153.6989 -146.9193 21.6945 5.3426 1.3936

JOB |

Energies

Energy Value Units
SCF Done: -1120.05029855 Eh
Zero-point correction 0.515644 Eh
Thermal correction to Energy 0.540478 Eh
Thermal correction to Enthalpy 0.541422 Eh
Thermal correction to Gibbs Free Energy 0.463931 Eh
Sum of electronic and zero-point Energies -1119.534654 Eh
Sum of electronic and thermal Energies -1119.509821 Eh
Sum of electronic and thermal Enthalpies -1119.508877 Eh
Sum of electronic and thermal Free Energies -1119.586368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3399 1.0320 -2.0815 3.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0298 -153.4228 -146.9876 -21.2489 6.3230 -1.1163

Report data Creative Commons License
This HTML file Creative Commons License