GENERAL INFO

Title: 000148723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 3
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: -922.355097617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9066 -3.8019 -1.9412 4.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8986 -114.9838 -125.9199 -0.7151 1.1388 3.3533

JOB |

Energies

Energy Value Units
SCF Done: -922.355097261 Eh
Zero-point correction 0.337457 Eh
Thermal correction to Energy 0.355283 Eh
Thermal correction to Enthalpy 0.356228 Eh
Thermal correction to Gibbs Free Energy 0.293113 Eh
Sum of electronic and zero-point Energies -922.017640 Eh
Sum of electronic and thermal Energies -921.999814 Eh
Sum of electronic and thermal Enthalpies -921.998870 Eh
Sum of electronic and thermal Free Energies -922.061984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9095 3.8059 -1.9304 4.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7119 -114.9773 -125.8604 -0.4690 -1.2436 -3.3725

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