GENERAL INFO

Title: 000237233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5
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: -919.196697718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7401 0.2805 1.0417 2.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6592 -108.5338 -112.7609 -16.4560 1.5803 -4.7534

JOB |

Energies

Energy Value Units
SCF Done: -919.196702845 Eh
Zero-point correction 0.299174 Eh
Thermal correction to Energy 0.317492 Eh
Thermal correction to Enthalpy 0.318436 Eh
Thermal correction to Gibbs Free Energy 0.249439 Eh
Sum of electronic and zero-point Energies -918.897529 Eh
Sum of electronic and thermal Energies -918.879211 Eh
Sum of electronic and thermal Enthalpies -918.878266 Eh
Sum of electronic and thermal Free Energies -918.947264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6773 0.3823 -1.1096 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0604 -107.1274 -112.6319 15.6546 1.9165 4.2288

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