GENERAL INFO

Title: 000046319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -845.987110816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2437 1.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5672 -113.2096 -118.3330 14.8297 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -845.987076076 Eh
Zero-point correction 0.304504 Eh
Thermal correction to Energy 0.323962 Eh
Thermal correction to Enthalpy 0.324906 Eh
Thermal correction to Gibbs Free Energy 0.255765 Eh
Sum of electronic and zero-point Energies -845.682573 Eh
Sum of electronic and thermal Energies -845.663114 Eh
Sum of electronic and thermal Enthalpies -845.662170 Eh
Sum of electronic and thermal Free Energies -845.731311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2435 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0091 -105.7696 -118.2237 14.1109 0.0000 0.0001

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