GENERAL INFO

Title: 000149014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -886.294114876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1343 2.8483 0.3215 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8582 -118.8470 -133.6611 -16.2662 -1.9645 2.0131

JOB |

Energies

Energy Value Units
SCF Done: -886.294103011 Eh
Zero-point correction 0.346811 Eh
Thermal correction to Energy 0.365590 Eh
Thermal correction to Enthalpy 0.366534 Eh
Thermal correction to Gibbs Free Energy 0.298809 Eh
Sum of electronic and zero-point Energies -885.947292 Eh
Sum of electronic and thermal Energies -885.928513 Eh
Sum of electronic and thermal Enthalpies -885.927569 Eh
Sum of electronic and thermal Free Energies -885.995294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6105 -3.3250 0.4106 4.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2741 -123.8783 -133.6598 -17.2789 2.7226 -1.6264

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