GENERAL INFO

Title: 000085529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1035.34840044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2017 0.2776 0.0471 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2922 -127.5781 -136.8763 -1.1689 3.7219 -7.7698

JOB |

Energies

Energy Value Units
SCF Done: -1035.34837992 Eh
Zero-point correction 0.329804 Eh
Thermal correction to Energy 0.349718 Eh
Thermal correction to Enthalpy 0.350662 Eh
Thermal correction to Gibbs Free Energy 0.278598 Eh
Sum of electronic and zero-point Energies -1035.018576 Eh
Sum of electronic and thermal Energies -1034.998662 Eh
Sum of electronic and thermal Enthalpies -1034.997718 Eh
Sum of electronic and thermal Free Energies -1035.069782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0585 0.9841 -0.0756 3.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6627 -125.6862 -139.7111 1.4498 4.3758 4.2791

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