GENERAL INFO

Title: 000229321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -845.969757983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4395 0.0000 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3009 -105.6123 -129.4387 0.0001 26.6874 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -845.969773690 Eh
Zero-point correction 0.306512 Eh
Thermal correction to Energy 0.325026 Eh
Thermal correction to Enthalpy 0.325970 Eh
Thermal correction to Gibbs Free Energy 0.258316 Eh
Sum of electronic and zero-point Energies -845.663262 Eh
Sum of electronic and thermal Energies -845.644748 Eh
Sum of electronic and thermal Enthalpies -845.643803 Eh
Sum of electronic and thermal Free Energies -845.711458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4395 0.0000 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4726 -106.1844 -127.2672 0.0000 27.6453 0.0000

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