GENERAL INFO

Title: 000292238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4
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: -841.717970878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 2.5841 -0.5125 2.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6811 -85.8451 -108.9474 -5.6226 -2.4287 2.1389

JOB |

Energies

Energy Value Units
SCF Done: -841.717958171 Eh
Zero-point correction 0.249186 Eh
Thermal correction to Energy 0.266063 Eh
Thermal correction to Enthalpy 0.267007 Eh
Thermal correction to Gibbs Free Energy 0.204009 Eh
Sum of electronic and zero-point Energies -841.468772 Eh
Sum of electronic and thermal Energies -841.451895 Eh
Sum of electronic and thermal Enthalpies -841.450951 Eh
Sum of electronic and thermal Free Energies -841.513949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8550 2.4354 -0.6358 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6429 -88.6101 -109.1128 -8.1985 -1.9885 0.2990

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