GENERAL INFO

Title: 000118586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93015
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: -992.964402544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7093 0.9239 -1.4597 5.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1880 -128.4242 -124.7962 12.9128 2.7537 -3.9087

JOB |

Energies

Energy Value Units
SCF Done: -992.964452687 Eh
Zero-point correction 0.262145 Eh
Thermal correction to Energy 0.281381 Eh
Thermal correction to Enthalpy 0.282325 Eh
Thermal correction to Gibbs Free Energy 0.213075 Eh
Sum of electronic and zero-point Energies -992.702308 Eh
Sum of electronic and thermal Energies -992.683072 Eh
Sum of electronic and thermal Enthalpies -992.682128 Eh
Sum of electronic and thermal Free Energies -992.751378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8536 0.8774 0.9137 5.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0240 -123.2139 -127.9127 -16.1705 5.2650 4.1141

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