GENERAL INFO

Title: 000230221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O5
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: -1184.44287140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2955 -3.8316 0.2205 4.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2079 -128.0513 -149.2258 3.4120 -4.3846 7.5581

JOB |

Energies

Energy Value Units
SCF Done: -1184.44292518 Eh
Zero-point correction 0.314842 Eh
Thermal correction to Energy 0.337598 Eh
Thermal correction to Enthalpy 0.338542 Eh
Thermal correction to Gibbs Free Energy 0.259210 Eh
Sum of electronic and zero-point Energies -1184.128083 Eh
Sum of electronic and thermal Energies -1184.105327 Eh
Sum of electronic and thermal Enthalpies -1184.104383 Eh
Sum of electronic and thermal Free Energies -1184.183715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5931 1.8109 0.4699 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7481 -132.1658 -151.6459 4.1582 -1.4488 -5.1254

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