GENERAL INFO

Title: 000189763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.871228100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5602 2.0998 2.6347 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8251 -118.4214 -127.3803 -0.0487 -3.0798 8.2717

JOB |

Energies

Energy Value Units
SCF Done: -955.871260000 Eh
Zero-point correction 0.265599 Eh
Thermal correction to Energy 0.284286 Eh
Thermal correction to Enthalpy 0.285231 Eh
Thermal correction to Gibbs Free Energy 0.219098 Eh
Sum of electronic and zero-point Energies -955.605661 Eh
Sum of electronic and thermal Energies -955.586974 Eh
Sum of electronic and thermal Enthalpies -955.586029 Eh
Sum of electronic and thermal Free Energies -955.652162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3544 1.9096 -2.8090 3.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6913 -119.9235 -125.6147 -0.7629 -2.6953 -8.8043

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