GENERAL INFO

Title: 000182974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -841.689611840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1923 -2.8171 2.7709 5.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1455 -95.3743 -98.6148 8.8156 -0.0557 -11.7507

JOB |

Energies

Energy Value Units
SCF Done: -841.689576116 Eh
Zero-point correction 0.248040 Eh
Thermal correction to Energy 0.265127 Eh
Thermal correction to Enthalpy 0.266071 Eh
Thermal correction to Gibbs Free Energy 0.203201 Eh
Sum of electronic and zero-point Energies -841.441536 Eh
Sum of electronic and thermal Energies -841.424449 Eh
Sum of electronic and thermal Enthalpies -841.423505 Eh
Sum of electronic and thermal Free Energies -841.486376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2779 3.8637 -0.3632 5.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5303 -83.1152 -108.8979 -5.2391 -5.8810 -1.5745

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