GENERAL INFO

Title: 000147178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.623183944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6724 -4.2197 -0.8935 4.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2270 -117.9774 -104.8576 -1.1752 -15.3371 -3.4165

JOB |

Energies

Energy Value Units
SCF Done: -842.623175639 Eh
Zero-point correction 0.255606 Eh
Thermal correction to Energy 0.272435 Eh
Thermal correction to Enthalpy 0.273379 Eh
Thermal correction to Gibbs Free Energy 0.207303 Eh
Sum of electronic and zero-point Energies -842.367569 Eh
Sum of electronic and thermal Energies -842.350740 Eh
Sum of electronic and thermal Enthalpies -842.349796 Eh
Sum of electronic and thermal Free Energies -842.415872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6904 2.8761 -3.2107 4.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0207 -111.5492 -113.0403 14.0552 5.8322 7.8566

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