GENERAL INFO

Title: 000267429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O2
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: -957.819463303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1511 0.0807 -0.1092 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1449 -123.1436 -138.4206 0.8839 1.3229 3.8178

JOB |

Energies

Energy Value Units
SCF Done: -957.819481259 Eh
Zero-point correction 0.282269 Eh
Thermal correction to Energy 0.300232 Eh
Thermal correction to Enthalpy 0.301176 Eh
Thermal correction to Gibbs Free Energy 0.234416 Eh
Sum of electronic and zero-point Energies -957.537213 Eh
Sum of electronic and thermal Energies -957.519249 Eh
Sum of electronic and thermal Enthalpies -957.518305 Eh
Sum of electronic and thermal Free Energies -957.585065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1506 0.1292 -0.0252 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9853 -123.5138 -138.1256 -0.7160 -0.0140 -4.4100

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