GENERAL INFO

Title: 000049999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -880.931577156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1808 -3.6076 0.5069 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1726 -110.1293 -114.4415 24.5941 10.0698 -2.1054

JOB |

Energies

Energy Value Units
SCF Done: -880.931507855 Eh
Zero-point correction 0.275126 Eh
Thermal correction to Energy 0.293724 Eh
Thermal correction to Enthalpy 0.294668 Eh
Thermal correction to Gibbs Free Energy 0.224974 Eh
Sum of electronic and zero-point Energies -880.656382 Eh
Sum of electronic and thermal Energies -880.637784 Eh
Sum of electronic and thermal Enthalpies -880.636839 Eh
Sum of electronic and thermal Free Energies -880.706534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8264 3.7642 1.1104 4.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8715 -115.2569 -113.4451 27.6161 -5.5270 1.8882

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