GENERAL INFO

Title: 000249570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.311334735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9770 1.2446 0.7317 1.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6558 -92.4765 -91.7925 1.1055 4.4766 0.7619

JOB |

Energies

Energy Value Units
SCF Done: -654.311336381 Eh
Zero-point correction 0.241561 Eh
Thermal correction to Energy 0.255875 Eh
Thermal correction to Enthalpy 0.256819 Eh
Thermal correction to Gibbs Free Energy 0.198286 Eh
Sum of electronic and zero-point Energies -654.069775 Eh
Sum of electronic and thermal Energies -654.055461 Eh
Sum of electronic and thermal Enthalpies -654.054517 Eh
Sum of electronic and thermal Free Energies -654.113050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9381 1.2655 0.7470 1.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7638 -92.4434 -91.8752 1.3122 4.3364 0.8538

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