GENERAL INFO

Title: 000224219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131119
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: -847.219727461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9876 -2.6579 -0.2358 3.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8622 -110.0372 -121.0710 9.9841 -1.9677 2.4975

JOB |

Energies

Energy Value Units
SCF Done: -847.219740743 Eh
Zero-point correction 0.328609 Eh
Thermal correction to Energy 0.348242 Eh
Thermal correction to Enthalpy 0.349186 Eh
Thermal correction to Gibbs Free Energy 0.280136 Eh
Sum of electronic and zero-point Energies -846.891132 Eh
Sum of electronic and thermal Energies -846.871499 Eh
Sum of electronic and thermal Enthalpies -846.870555 Eh
Sum of electronic and thermal Free Energies -846.939604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8391 -2.7703 -0.1014 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0504 -110.7635 -121.3058 9.8780 -1.0788 2.9847

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