GENERAL INFO

Title: 000069907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -654.332547721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 0.2544 -2.5656 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9050 -93.7672 -87.7009 0.4631 -2.3568 7.5575

JOB |

Energies

Energy Value Units
SCF Done: -654.332534833 Eh
Zero-point correction 0.242160 Eh
Thermal correction to Energy 0.256378 Eh
Thermal correction to Enthalpy 0.257322 Eh
Thermal correction to Gibbs Free Energy 0.198199 Eh
Sum of electronic and zero-point Energies -654.090375 Eh
Sum of electronic and thermal Energies -654.076157 Eh
Sum of electronic and thermal Enthalpies -654.075213 Eh
Sum of electronic and thermal Free Energies -654.134336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7602 -0.2374 -2.5482 2.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0972 -93.6590 -87.6138 0.6499 2.5173 -7.4223

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