GENERAL INFO

Title: 000072133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -846.041126689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4113 -0.9109 1.1651 1.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7441 -111.2941 -116.3040 -0.6612 -6.7912 -2.1939

JOB |

Energies

Energy Value Units
SCF Done: -846.041133140 Eh
Zero-point correction 0.307159 Eh
Thermal correction to Energy 0.326100 Eh
Thermal correction to Enthalpy 0.327044 Eh
Thermal correction to Gibbs Free Energy 0.256767 Eh
Sum of electronic and zero-point Energies -845.733974 Eh
Sum of electronic and thermal Energies -845.715033 Eh
Sum of electronic and thermal Enthalpies -845.714089 Eh
Sum of electronic and thermal Free Energies -845.784366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 0.9157 1.1629 1.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7141 -111.3457 -116.2476 -0.8379 6.6830 2.0519

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