GENERAL INFO

Title: 000185333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111151
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: -958.067979512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8645 -0.1545 -2.2515 2.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2993 -124.4130 -126.1548 8.1570 7.6777 2.9413

JOB |

Energies

Energy Value Units
SCF Done: -958.067983940 Eh
Zero-point correction 0.296933 Eh
Thermal correction to Energy 0.315771 Eh
Thermal correction to Enthalpy 0.316715 Eh
Thermal correction to Gibbs Free Energy 0.247437 Eh
Sum of electronic and zero-point Energies -957.771051 Eh
Sum of electronic and thermal Energies -957.752213 Eh
Sum of electronic and thermal Enthalpies -957.751269 Eh
Sum of electronic and thermal Free Energies -957.820547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9892 1.4600 -1.6520 2.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4119 -127.9184 -122.3077 2.3417 11.0891 1.4808

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