GENERAL INFO

Title: 000077665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55675
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: -654.344434539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0297 -0.0060 -3.8432 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9323 -89.4247 -100.0788 0.0063 -0.6197 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -654.344428827 Eh
Zero-point correction 0.240916 Eh
Thermal correction to Energy 0.255135 Eh
Thermal correction to Enthalpy 0.256079 Eh
Thermal correction to Gibbs Free Energy 0.197401 Eh
Sum of electronic and zero-point Energies -654.103512 Eh
Sum of electronic and thermal Energies -654.089294 Eh
Sum of electronic and thermal Enthalpies -654.088350 Eh
Sum of electronic and thermal Free Energies -654.147028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0951 0.0202 -3.8421 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9325 -89.4249 -100.1839 0.0045 -0.0701 0.0454

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