GENERAL INFO

Title: 000228257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O3
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: -1034.16076905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4760 0.0053 0.3404 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8170 -122.8242 -128.0651 0.5575 -7.8494 0.2442

JOB |

Energies

Energy Value Units
SCF Done: -1034.16078695 Eh
Zero-point correction 0.308706 Eh
Thermal correction to Energy 0.328303 Eh
Thermal correction to Enthalpy 0.329247 Eh
Thermal correction to Gibbs Free Energy 0.260753 Eh
Sum of electronic and zero-point Energies -1033.852080 Eh
Sum of electronic and thermal Energies -1033.832484 Eh
Sum of electronic and thermal Enthalpies -1033.831540 Eh
Sum of electronic and thermal Free Energies -1033.900034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4588 -0.0028 0.4477 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6379 -122.8118 -127.4549 0.1206 7.1612 -0.0153

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