GENERAL INFO

Title: 000220002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O
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: -730.484598953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 2.9851 -0.0024 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0853 -98.2217 -110.6180 10.3504 -0.0030 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -730.484599444 Eh
Zero-point correction 0.255772 Eh
Thermal correction to Energy 0.270445 Eh
Thermal correction to Enthalpy 0.271389 Eh
Thermal correction to Gibbs Free Energy 0.213549 Eh
Sum of electronic and zero-point Energies -730.228827 Eh
Sum of electronic and thermal Energies -730.214154 Eh
Sum of electronic and thermal Enthalpies -730.213210 Eh
Sum of electronic and thermal Free Energies -730.271051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2570 2.9600 0.0013 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1259 -97.6674 -110.6181 10.0469 0.0013 -0.0038

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