GENERAL INFO

Title: 000247970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150878
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: -845.994747616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6712 -105.8453 -127.3511 -24.1420 -0.0461 -0.1726

JOB |

Energies

Energy Value Units
SCF Done: -845.994764454 Eh
Zero-point correction 0.306632 Eh
Thermal correction to Energy 0.325649 Eh
Thermal correction to Enthalpy 0.326593 Eh
Thermal correction to Gibbs Free Energy 0.257334 Eh
Sum of electronic and zero-point Energies -845.688132 Eh
Sum of electronic and thermal Energies -845.669116 Eh
Sum of electronic and thermal Enthalpies -845.668172 Eh
Sum of electronic and thermal Free Energies -845.737431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3078 -106.2040 -127.3548 -23.8881 0.0296 0.0069

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