GENERAL INFO

Title: 000185034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.950222618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2215 3.7456 -0.2831 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2212 -101.0168 -127.1273 14.5694 -2.7487 -3.4055

JOB |

Energies

Energy Value Units
SCF Done: -992.950223599 Eh
Zero-point correction 0.264212 Eh
Thermal correction to Energy 0.283087 Eh
Thermal correction to Enthalpy 0.284032 Eh
Thermal correction to Gibbs Free Energy 0.217045 Eh
Sum of electronic and zero-point Energies -992.686012 Eh
Sum of electronic and thermal Energies -992.667136 Eh
Sum of electronic and thermal Enthalpies -992.666192 Eh
Sum of electronic and thermal Free Energies -992.733178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2921 -3.7136 0.0085 4.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5030 -99.6751 -127.5927 -14.6068 0.0533 0.0608

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