GENERAL INFO

Title: 000039668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -996.355177667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9922 -0.3596 0.6000 1.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8420 -132.1314 -120.5058 -19.9955 10.3510 -2.5048

JOB |

Energies

Energy Value Units
SCF Done: -996.355069983 Eh
Zero-point correction 0.315012 Eh
Thermal correction to Energy 0.336256 Eh
Thermal correction to Enthalpy 0.337200 Eh
Thermal correction to Gibbs Free Energy 0.262341 Eh
Sum of electronic and zero-point Energies -996.040058 Eh
Sum of electronic and thermal Energies -996.018814 Eh
Sum of electronic and thermal Enthalpies -996.017870 Eh
Sum of electronic and thermal Free Energies -996.092729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9225 -0.5368 -0.5792 1.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3883 -126.4763 -120.7132 21.4439 7.5304 5.1682

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