GENERAL INFO

Title: 000153033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 1
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: -769.673028855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 -1.7315 1.3626 2.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3417 -101.1474 -116.6856 -8.0742 5.6535 3.6977

JOB |

Energies

Energy Value Units
SCF Done: -769.673063480 Eh
Zero-point correction 0.282870 Eh
Thermal correction to Energy 0.299037 Eh
Thermal correction to Enthalpy 0.299981 Eh
Thermal correction to Gibbs Free Energy 0.239043 Eh
Sum of electronic and zero-point Energies -769.390193 Eh
Sum of electronic and thermal Energies -769.374026 Eh
Sum of electronic and thermal Enthalpies -769.373082 Eh
Sum of electronic and thermal Free Energies -769.434021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4866 1.6564 1.4182 2.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3398 -100.3243 -116.3807 -7.8734 -6.6126 -2.4599

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