GENERAL INFO

Title: 000228016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142684
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: -654.344590213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5395 1.2121 3.2869 3.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6143 -88.2821 -100.0433 -1.0518 -0.3102 0.2548

JOB |

Energies

Energy Value Units
SCF Done: -654.344520695 Eh
Zero-point correction 0.242450 Eh
Thermal correction to Energy 0.256732 Eh
Thermal correction to Enthalpy 0.257676 Eh
Thermal correction to Gibbs Free Energy 0.198158 Eh
Sum of electronic and zero-point Energies -654.102071 Eh
Sum of electronic and thermal Energies -654.087789 Eh
Sum of electronic and thermal Enthalpies -654.086845 Eh
Sum of electronic and thermal Free Energies -654.146362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4079 -3.5007 -0.6382 3.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8965 -98.1078 -89.0049 -0.1288 -1.1125 1.9399

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