GENERAL INFO

Title: 000187515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.154099749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3410 0.8836 0.2524 2.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0643 -121.8718 -129.8114 -1.6876 -2.7342 6.0010

JOB |

Energies

Energy Value Units
SCF Done: -995.154095299 Eh
Zero-point correction 0.297809 Eh
Thermal correction to Energy 0.315925 Eh
Thermal correction to Enthalpy 0.316870 Eh
Thermal correction to Gibbs Free Energy 0.252700 Eh
Sum of electronic and zero-point Energies -994.856286 Eh
Sum of electronic and thermal Energies -994.838170 Eh
Sum of electronic and thermal Enthalpies -994.837226 Eh
Sum of electronic and thermal Free Energies -994.901395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3353 0.8836 -0.2992 2.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9998 -121.9359 -129.6337 1.8322 -2.8036 -6.0734

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