GENERAL INFO

Title: 000186352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110499
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: -995.149895547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9061 1.9257 -0.7288 4.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8881 -111.7118 -136.8988 -5.5792 2.9694 6.4257

JOB |

Energies

Energy Value Units
SCF Done: -995.149881367 Eh
Zero-point correction 0.298185 Eh
Thermal correction to Energy 0.315845 Eh
Thermal correction to Enthalpy 0.316790 Eh
Thermal correction to Gibbs Free Energy 0.253749 Eh
Sum of electronic and zero-point Energies -994.851697 Eh
Sum of electronic and thermal Energies -994.834036 Eh
Sum of electronic and thermal Enthalpies -994.833092 Eh
Sum of electronic and thermal Free Energies -994.896132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8949 -1.9411 0.7472 4.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2423 -111.8208 -137.0589 5.5421 -2.8266 6.0561

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