GENERAL INFO

Title: 000270592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O
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: -808.976212893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4180 -2.0888 2.0814 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4335 -110.5410 -126.2300 -6.1088 3.2533 2.7842

JOB |

Energies

Energy Value Units
SCF Done: -808.976218888 Eh
Zero-point correction 0.311743 Eh
Thermal correction to Energy 0.329174 Eh
Thermal correction to Enthalpy 0.330118 Eh
Thermal correction to Gibbs Free Energy 0.265174 Eh
Sum of electronic and zero-point Energies -808.664476 Eh
Sum of electronic and thermal Energies -808.647045 Eh
Sum of electronic and thermal Enthalpies -808.646101 Eh
Sum of electronic and thermal Free Energies -808.711045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2708 2.3787 1.8525 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3336 -111.2456 -125.7635 -5.2600 -1.1866 -4.8678

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