GENERAL INFO

Title: 000232858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135824
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: -847.221485688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0002 1.1483 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3335 -120.4042 -115.8200 0.0007 -0.0247 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -847.221485691 Eh
Zero-point correction 0.330404 Eh
Thermal correction to Energy 0.348925 Eh
Thermal correction to Enthalpy 0.349870 Eh
Thermal correction to Gibbs Free Energy 0.285997 Eh
Sum of electronic and zero-point Energies -846.891082 Eh
Sum of electronic and thermal Energies -846.872560 Eh
Sum of electronic and thermal Enthalpies -846.871616 Eh
Sum of electronic and thermal Free Energies -846.935489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0000 -1.1483 1.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3334 -120.4043 -115.8583 0.0003 -0.0020 -0.0001

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