GENERAL INFO

Title: 000081080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -846.477818505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0076 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5128 -116.4504 -108.6928 27.4744 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -846.477820570 Eh
Zero-point correction 0.333777 Eh
Thermal correction to Energy 0.355608 Eh
Thermal correction to Enthalpy 0.356552 Eh
Thermal correction to Gibbs Free Energy 0.277548 Eh
Sum of electronic and zero-point Energies -846.144044 Eh
Sum of electronic and thermal Energies -846.122212 Eh
Sum of electronic and thermal Enthalpies -846.121268 Eh
Sum of electronic and thermal Free Energies -846.200272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0076 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1654 -116.7986 -108.6935 27.4154 0.0006 0.0000

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