GENERAL INFO

Title: 000187514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -995.147190674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0580 3.5081 -0.1760 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9254 -130.9506 -126.3839 -5.0037 1.2444 -1.8519

JOB |

Energies

Energy Value Units
SCF Done: -995.147259890 Eh
Zero-point correction 0.297264 Eh
Thermal correction to Energy 0.315467 Eh
Thermal correction to Enthalpy 0.316411 Eh
Thermal correction to Gibbs Free Energy 0.252129 Eh
Sum of electronic and zero-point Energies -994.849996 Eh
Sum of electronic and thermal Energies -994.831793 Eh
Sum of electronic and thermal Enthalpies -994.830848 Eh
Sum of electronic and thermal Free Energies -994.895131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 3.4405 -0.4113 3.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7441 -130.3915 -126.0607 -4.4362 1.5331 -1.7901

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