GENERAL INFO

Title: 000282552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.615064681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7686 -0.8592 -0.3442 1.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2481 -96.8088 -115.5394 -6.1040 -1.4883 2.8194

JOB |

Energies

Energy Value Units
SCF Done: -805.615091264 Eh
Zero-point correction 0.259551 Eh
Thermal correction to Energy 0.275432 Eh
Thermal correction to Enthalpy 0.276377 Eh
Thermal correction to Gibbs Free Energy 0.215215 Eh
Sum of electronic and zero-point Energies -805.355540 Eh
Sum of electronic and thermal Energies -805.339659 Eh
Sum of electronic and thermal Enthalpies -805.338715 Eh
Sum of electronic and thermal Free Energies -805.399877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4771 -1.0777 0.2414 1.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3425 -98.9260 -116.0020 3.1645 0.8580 0.4017

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