GENERAL INFO

Title: 000229104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.129987937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.0191 2.6636 2.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9550 -104.1277 -139.5547 -4.1597 0.1235 0.2661

JOB |

Energies

Energy Value Units
SCF Done: -995.129902644 Eh
Zero-point correction 0.290500 Eh
Thermal correction to Energy 0.310943 Eh
Thermal correction to Enthalpy 0.311887 Eh
Thermal correction to Gibbs Free Energy 0.237932 Eh
Sum of electronic and zero-point Energies -994.839403 Eh
Sum of electronic and thermal Energies -994.818960 Eh
Sum of electronic and thermal Enthalpies -994.818016 Eh
Sum of electronic and thermal Free Energies -994.891971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -0.0044 -2.6634 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8471 -105.2337 -139.1390 4.3814 0.0325 -0.0167

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