GENERAL INFO

Title: 000273385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O5
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: -992.972414049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9542 -1.1073 1.0791 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4316 -114.4059 -124.6862 -10.4076 4.2255 -11.3921

JOB |

Energies

Energy Value Units
SCF Done: -992.972377421 Eh
Zero-point correction 0.264392 Eh
Thermal correction to Energy 0.282873 Eh
Thermal correction to Enthalpy 0.283817 Eh
Thermal correction to Gibbs Free Energy 0.217011 Eh
Sum of electronic and zero-point Energies -992.707985 Eh
Sum of electronic and thermal Energies -992.689504 Eh
Sum of electronic and thermal Enthalpies -992.688560 Eh
Sum of electronic and thermal Free Energies -992.755367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4365 0.7345 -0.8337 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0565 -118.9730 -127.4017 4.9869 -3.5181 -7.9365

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