GENERAL INFO

Title: 000219154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.251049950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1451 -0.5631 -1.3352 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7455 -110.9259 -113.3009 2.4484 0.5953 2.8412

JOB |

Energies

Energy Value Units
SCF Done: -847.251042720 Eh
Zero-point correction 0.329409 Eh
Thermal correction to Energy 0.348823 Eh
Thermal correction to Enthalpy 0.349768 Eh
Thermal correction to Gibbs Free Energy 0.279244 Eh
Sum of electronic and zero-point Energies -846.921634 Eh
Sum of electronic and thermal Energies -846.902219 Eh
Sum of electronic and thermal Enthalpies -846.901275 Eh
Sum of electronic and thermal Free Energies -846.971799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3281 0.0432 1.2832 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3193 -111.8978 -113.9681 -0.5023 -1.6191 1.9624

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