GENERAL INFO

Title: 000055049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 2
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: -805.596016596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4014 -0.7657 -0.6027 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6679 -98.6611 -117.5325 1.8312 -1.6235 6.2537

JOB |

Energies

Energy Value Units
SCF Done: -805.596010963 Eh
Zero-point correction 0.259208 Eh
Thermal correction to Energy 0.275010 Eh
Thermal correction to Enthalpy 0.275955 Eh
Thermal correction to Gibbs Free Energy 0.216073 Eh
Sum of electronic and zero-point Energies -805.336803 Eh
Sum of electronic and thermal Energies -805.321001 Eh
Sum of electronic and thermal Enthalpies -805.320056 Eh
Sum of electronic and thermal Free Energies -805.379938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4016 0.7793 -0.5847 1.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5487 -98.3342 -117.7852 1.6419 1.5593 -5.9335

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