GENERAL INFO

Title: 000095145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -847.002644156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8006 -1.3349 -1.1600 1.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9903 -114.2789 -119.6519 1.7252 -0.7846 0.0630

JOB |

Energies

Energy Value Units
SCF Done: -847.002548518 Eh
Zero-point correction 0.315306 Eh
Thermal correction to Energy 0.331936 Eh
Thermal correction to Enthalpy 0.332881 Eh
Thermal correction to Gibbs Free Energy 0.270741 Eh
Sum of electronic and zero-point Energies -846.687242 Eh
Sum of electronic and thermal Energies -846.670612 Eh
Sum of electronic and thermal Enthalpies -846.669668 Eh
Sum of electronic and thermal Free Energies -846.731808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7706 -1.5603 -0.8613 1.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7673 -114.1261 -119.1156 1.6782 -1.9718 -1.0104

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