GENERAL INFO

Title: 000037801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3
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: -880.748990226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3624 0.6265 -0.9613 1.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4023 -109.4199 -115.2467 0.1151 0.6075 0.2255

JOB |

Energies

Energy Value Units
SCF Done: -880.749000579 Eh
Zero-point correction 0.262911 Eh
Thermal correction to Energy 0.279070 Eh
Thermal correction to Enthalpy 0.280014 Eh
Thermal correction to Gibbs Free Energy 0.217966 Eh
Sum of electronic and zero-point Energies -880.486090 Eh
Sum of electronic and thermal Energies -880.469931 Eh
Sum of electronic and thermal Enthalpies -880.468987 Eh
Sum of electronic and thermal Free Energies -880.531034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3741 0.6108 0.9670 1.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2946 -109.3612 -115.2823 0.1119 0.4195 -0.1368

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