GENERAL INFO

Title: 000155248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 4
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: -1034.37107285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2110 1.7945 1.1268 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7367 -118.6033 -138.1651 11.0360 3.9816 6.7988

JOB |

Energies

Energy Value Units
SCF Done: -1034.37110637 Eh
Zero-point correction 0.319741 Eh
Thermal correction to Energy 0.341518 Eh
Thermal correction to Enthalpy 0.342462 Eh
Thermal correction to Gibbs Free Energy 0.267743 Eh
Sum of electronic and zero-point Energies -1034.051365 Eh
Sum of electronic and thermal Energies -1034.029588 Eh
Sum of electronic and thermal Enthalpies -1034.028644 Eh
Sum of electronic and thermal Free Energies -1034.103364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2059 1.9316 0.8925 3.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9184 -116.9506 -139.5462 11.8736 2.7014 4.1878

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