GENERAL INFO

Title: 000094751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.914735281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2883 -2.3412 0.5180 2.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8983 -100.1970 -111.8611 0.7756 5.4426 1.6999

JOB |

Energies

Energy Value Units
SCF Done: -842.914764205 Eh
Zero-point correction 0.269119 Eh
Thermal correction to Energy 0.287062 Eh
Thermal correction to Enthalpy 0.288006 Eh
Thermal correction to Gibbs Free Energy 0.220536 Eh
Sum of electronic and zero-point Energies -842.645645 Eh
Sum of electronic and thermal Energies -842.627702 Eh
Sum of electronic and thermal Enthalpies -842.626758 Eh
Sum of electronic and thermal Free Energies -842.694228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1315 2.1437 -1.1041 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3753 -100.1799 -112.5931 -1.8984 -1.8006 -1.4789

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