GENERAL INFO

Title: 000020482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14824
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: -846.997132287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9951 0.4475 0.7051 2.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4124 -121.9849 -112.9936 1.5019 3.0743 -0.2309

JOB |

Energies

Energy Value Units
SCF Done: -846.997129677 Eh
Zero-point correction 0.317145 Eh
Thermal correction to Energy 0.334936 Eh
Thermal correction to Enthalpy 0.335880 Eh
Thermal correction to Gibbs Free Energy 0.268983 Eh
Sum of electronic and zero-point Energies -846.679985 Eh
Sum of electronic and thermal Energies -846.662193 Eh
Sum of electronic and thermal Enthalpies -846.661249 Eh
Sum of electronic and thermal Free Energies -846.728147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0042 0.3803 -0.7193 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4892 -121.8689 -113.0412 -1.3847 3.1963 0.6637

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