GENERAL INFO

Title: 000155955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95736
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: -847.035505983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8099 1.9596 -2.0287 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6108 -115.9276 -132.0423 -4.2345 3.1462 3.5208

JOB |

Energies

Energy Value Units
SCF Done: -847.035585297 Eh
Zero-point correction 0.320055 Eh
Thermal correction to Energy 0.336679 Eh
Thermal correction to Enthalpy 0.337624 Eh
Thermal correction to Gibbs Free Energy 0.275055 Eh
Sum of electronic and zero-point Energies -846.715530 Eh
Sum of electronic and thermal Energies -846.698906 Eh
Sum of electronic and thermal Enthalpies -846.697962 Eh
Sum of electronic and thermal Free Energies -846.760531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8035 2.2844 1.6609 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1718 -117.1512 -130.5052 4.5888 2.0744 -5.9831

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