GENERAL INFO

Title: 000070053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49403
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: -847.241256107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4333 -3.0958 0.0003 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4436 -105.5088 -125.4542 -0.8811 -0.0022 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -847.241258067 Eh
Zero-point correction 0.332553 Eh
Thermal correction to Energy 0.350389 Eh
Thermal correction to Enthalpy 0.351333 Eh
Thermal correction to Gibbs Free Energy 0.285188 Eh
Sum of electronic and zero-point Energies -846.908705 Eh
Sum of electronic and thermal Energies -846.890869 Eh
Sum of electronic and thermal Enthalpies -846.889925 Eh
Sum of electronic and thermal Free Energies -846.956070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4239 3.0971 0.0003 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4501 -105.5678 -125.4542 -0.8296 0.0022 -0.0008

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