GENERAL INFO

Title: 000109367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 2
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: -847.188463933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6392 -1.0688 2.0090 2.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9563 -114.3723 -115.4474 -9.8669 6.0861 0.6942

JOB |

Energies

Energy Value Units
SCF Done: -847.188446785 Eh
Zero-point correction 0.329707 Eh
Thermal correction to Energy 0.349069 Eh
Thermal correction to Enthalpy 0.350013 Eh
Thermal correction to Gibbs Free Energy 0.277550 Eh
Sum of electronic and zero-point Energies -846.858740 Eh
Sum of electronic and thermal Energies -846.839378 Eh
Sum of electronic and thermal Enthalpies -846.838433 Eh
Sum of electronic and thermal Free Energies -846.910897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 0.8212 -2.1161 2.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0397 -112.8836 -116.1339 9.6705 -6.6737 0.5198

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