GENERAL INFO

Title: 000102824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81749
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: -996.206239153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.2853 -0.0038 1.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1557 -127.9759 -122.4326 -0.0487 15.7973 -0.0182

JOB |

Energies

Energy Value Units
SCF Done: -996.206239446 Eh
Zero-point correction 0.315514 Eh
Thermal correction to Energy 0.335831 Eh
Thermal correction to Enthalpy 0.336775 Eh
Thermal correction to Gibbs Free Energy 0.263283 Eh
Sum of electronic and zero-point Energies -995.890725 Eh
Sum of electronic and thermal Energies -995.870408 Eh
Sum of electronic and thermal Enthalpies -995.869464 Eh
Sum of electronic and thermal Free Energies -995.942956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0004 1.2853 1.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1144 -122.4738 -128.0004 15.8270 0.0045 -0.0009

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