GENERAL INFO

Title: 000069047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -958.040736311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9312 0.2938 1.4608 2.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1088 -113.4853 -119.9840 10.5071 5.6076 -14.3155

JOB |

Energies

Energy Value Units
SCF Done: -958.040819466 Eh
Zero-point correction 0.295784 Eh
Thermal correction to Energy 0.314812 Eh
Thermal correction to Enthalpy 0.315757 Eh
Thermal correction to Gibbs Free Energy 0.246702 Eh
Sum of electronic and zero-point Energies -957.745036 Eh
Sum of electronic and thermal Energies -957.726007 Eh
Sum of electronic and thermal Enthalpies -957.725063 Eh
Sum of electronic and thermal Free Energies -957.794118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4329 -1.3460 1.4445 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3132 -132.9507 -120.2804 5.3745 -7.6099 -13.4848

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