GENERAL INFO

Title: 000097788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62459
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: -847.238494754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 0.2538 -0.3187 0.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4625 -109.2367 -113.8086 -1.7609 3.6664 -6.8589

JOB |

Energies

Energy Value Units
SCF Done: -847.238530195 Eh
Zero-point correction 0.330412 Eh
Thermal correction to Energy 0.348709 Eh
Thermal correction to Enthalpy 0.349653 Eh
Thermal correction to Gibbs Free Energy 0.285302 Eh
Sum of electronic and zero-point Energies -846.908118 Eh
Sum of electronic and thermal Energies -846.889822 Eh
Sum of electronic and thermal Enthalpies -846.888877 Eh
Sum of electronic and thermal Free Energies -846.953228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8501 -0.2107 -0.3118 0.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1916 -109.2200 -114.0794 -2.9104 -4.0495 6.5656

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