GENERAL INFO

Title: 000293209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O
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: -769.707514810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2159 0.0000 0.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8734 -96.2850 -119.7463 0.0036 -0.6914 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -769.707514796 Eh
Zero-point correction 0.281445 Eh
Thermal correction to Energy 0.298459 Eh
Thermal correction to Enthalpy 0.299403 Eh
Thermal correction to Gibbs Free Energy 0.233536 Eh
Sum of electronic and zero-point Energies -769.426070 Eh
Sum of electronic and thermal Energies -769.409056 Eh
Sum of electronic and thermal Enthalpies -769.408112 Eh
Sum of electronic and thermal Free Energies -769.473979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2159 -0.0001 0.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8752 -96.2582 -119.7445 -0.0005 0.7330 0.0015

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