GENERAL INFO

Title: 000272894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170886
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: -805.552469090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0131 1.3781 0.8295 1.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3337 -108.3600 -108.3251 1.8369 2.2618 -7.7726

JOB |

Energies

Energy Value Units
SCF Done: -805.552455490 Eh
Zero-point correction 0.257383 Eh
Thermal correction to Energy 0.273739 Eh
Thermal correction to Enthalpy 0.274683 Eh
Thermal correction to Gibbs Free Energy 0.210629 Eh
Sum of electronic and zero-point Energies -805.295073 Eh
Sum of electronic and thermal Energies -805.278717 Eh
Sum of electronic and thermal Enthalpies -805.277773 Eh
Sum of electronic and thermal Free Energies -805.341827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0594 -1.0398 1.2262 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3623 -103.6169 -113.0622 0.4702 -2.7069 6.3701

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