GENERAL INFO

Title: 000127380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -884.475113377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1464 0.3898 -2.2002 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6981 -119.2116 -112.7617 -4.9855 4.3773 1.7940

JOB |

Energies

Energy Value Units
SCF Done: -884.475046236 Eh
Zero-point correction 0.345237 Eh
Thermal correction to Energy 0.363084 Eh
Thermal correction to Enthalpy 0.364028 Eh
Thermal correction to Gibbs Free Energy 0.302972 Eh
Sum of electronic and zero-point Energies -884.129810 Eh
Sum of electronic and thermal Energies -884.111962 Eh
Sum of electronic and thermal Enthalpies -884.111018 Eh
Sum of electronic and thermal Free Energies -884.172074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1248 -1.1585 1.9232 2.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3300 -119.8584 -112.4269 5.6819 -2.4704 -0.7599

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