GENERAL INFO

Title: 000081376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -734.514975675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0386 1.2632 2.1729 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7257 -100.0060 -102.2617 -2.5210 -3.7591 -2.8286

JOB |

Energies

Energy Value Units
SCF Done: -734.514890949 Eh
Zero-point correction 0.351235 Eh
Thermal correction to Energy 0.369369 Eh
Thermal correction to Enthalpy 0.370313 Eh
Thermal correction to Gibbs Free Energy 0.302680 Eh
Sum of electronic and zero-point Energies -734.163656 Eh
Sum of electronic and thermal Energies -734.145522 Eh
Sum of electronic and thermal Enthalpies -734.144578 Eh
Sum of electronic and thermal Free Energies -734.212211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0318 0.7616 -2.4041 3.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8726 -98.9739 -103.5020 1.7155 -4.3474 2.2098

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