GENERAL INFO

Title: 000190786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -844.097925749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1254 -4.5522 2.1684 5.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4500 -108.6352 -108.0707 -11.1171 -4.1184 0.2160

JOB |

Energies

Energy Value Units
SCF Done: -844.097827859 Eh
Zero-point correction 0.293063 Eh
Thermal correction to Energy 0.310436 Eh
Thermal correction to Enthalpy 0.311380 Eh
Thermal correction to Gibbs Free Energy 0.248744 Eh
Sum of electronic and zero-point Energies -843.804764 Eh
Sum of electronic and thermal Energies -843.787392 Eh
Sum of electronic and thermal Enthalpies -843.786447 Eh
Sum of electronic and thermal Free Energies -843.849084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4003 4.3426 -2.4236 5.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6554 -110.1668 -108.3288 11.3784 3.4112 0.0050

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