GENERAL INFO

Title: 000291936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181498
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: -847.246018379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2960 -0.5377 1.4214 1.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6924 -113.8690 -115.7268 1.3591 7.8751 0.8222

JOB |

Energies

Energy Value Units
SCF Done: -847.245958093 Eh
Zero-point correction 0.330577 Eh
Thermal correction to Energy 0.349977 Eh
Thermal correction to Enthalpy 0.350921 Eh
Thermal correction to Gibbs Free Energy 0.278627 Eh
Sum of electronic and zero-point Energies -846.915381 Eh
Sum of electronic and thermal Energies -846.895981 Eh
Sum of electronic and thermal Enthalpies -846.895037 Eh
Sum of electronic and thermal Free Energies -846.967331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3179 -0.3161 -1.4819 1.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8498 -113.5440 -116.1837 -2.8182 7.2354 -0.8564

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