GENERAL INFO

Title: 000241850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146874
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: -654.353329123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 -1.4867 -0.3069 1.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5503 -90.0203 -96.9974 0.0634 -0.2020 -1.6401

JOB |

Energies

Energy Value Units
SCF Done: -654.353333165 Eh
Zero-point correction 0.243594 Eh
Thermal correction to Energy 0.257017 Eh
Thermal correction to Enthalpy 0.257961 Eh
Thermal correction to Gibbs Free Energy 0.204112 Eh
Sum of electronic and zero-point Energies -654.109739 Eh
Sum of electronic and thermal Energies -654.096316 Eh
Sum of electronic and thermal Enthalpies -654.095372 Eh
Sum of electronic and thermal Free Energies -654.149221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.4696 0.3808 1.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5460 -89.4677 -97.1776 0.0004 0.0023 1.2868

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