GENERAL INFO

Title: 000283786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.369057105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0830 -0.2649 0.5296 0.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4377 -121.5981 -121.3881 4.7175 2.1431 -4.4837

JOB |

Energies

Energy Value Units
SCF Done: -922.369164330 Eh
Zero-point correction 0.334899 Eh
Thermal correction to Energy 0.354138 Eh
Thermal correction to Enthalpy 0.355082 Eh
Thermal correction to Gibbs Free Energy 0.287059 Eh
Sum of electronic and zero-point Energies -922.034266 Eh
Sum of electronic and thermal Energies -922.015026 Eh
Sum of electronic and thermal Enthalpies -922.014082 Eh
Sum of electronic and thermal Free Energies -922.082106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 0.3566 -0.4785 0.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3451 -117.7622 -122.3545 -5.5206 -4.2992 -3.1072

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