GENERAL INFO

Title: 000117083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1034.37700717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6955 1.4553 1.6460 3.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1165 -139.5569 -137.0386 11.8438 15.6985 5.8521

JOB |

Energies

Energy Value Units
SCF Done: -1034.37696277 Eh
Zero-point correction 0.320733 Eh
Thermal correction to Energy 0.342468 Eh
Thermal correction to Enthalpy 0.343412 Eh
Thermal correction to Gibbs Free Energy 0.264642 Eh
Sum of electronic and zero-point Energies -1034.056230 Eh
Sum of electronic and thermal Energies -1034.034495 Eh
Sum of electronic and thermal Enthalpies -1034.033551 Eh
Sum of electronic and thermal Free Energies -1034.112321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4941 1.4427 -1.9475 3.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9151 -141.9058 -138.7444 5.8553 -15.0998 -3.4437

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