GENERAL INFO

Title: 000253301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.714872798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 5.8182 0.0089 5.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2752 -114.1777 -112.1869 0.1731 -0.3158 0.2753

JOB |

Energies

Energy Value Units
SCF Done: -842.714873090 Eh
Zero-point correction 0.254512 Eh
Thermal correction to Energy 0.272391 Eh
Thermal correction to Enthalpy 0.273335 Eh
Thermal correction to Gibbs Free Energy 0.204545 Eh
Sum of electronic and zero-point Energies -842.460361 Eh
Sum of electronic and thermal Energies -842.442483 Eh
Sum of electronic and thermal Enthalpies -842.441538 Eh
Sum of electronic and thermal Free Energies -842.510329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0207 5.8176 0.0892 5.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2728 -115.4995 -112.1827 0.1252 -0.1901 0.2009

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