GENERAL INFO

Title: 000136405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69648
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: -842.707316365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4857 -3.7577 -2.1573 4.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7704 -113.0865 -111.3925 -2.0547 0.0868 -3.6744

JOB |

Energies

Energy Value Units
SCF Done: -842.707355035 Eh
Zero-point correction 0.255192 Eh
Thermal correction to Energy 0.272369 Eh
Thermal correction to Enthalpy 0.273313 Eh
Thermal correction to Gibbs Free Energy 0.208098 Eh
Sum of electronic and zero-point Energies -842.452164 Eh
Sum of electronic and thermal Energies -842.434986 Eh
Sum of electronic and thermal Enthalpies -842.434042 Eh
Sum of electronic and thermal Free Energies -842.499257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4264 -4.2561 0.8417 4.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6613 -115.0388 -109.1005 1.1810 -0.0402 1.6643

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