GENERAL INFO

Title: 000067011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 N 2 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: -1142.42570063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3657 3.5751 -0.2249 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6978 -136.1540 -156.2250 -2.8618 0.4474 -1.0528

JOB |

Energies

Energy Value Units
SCF Done: -1142.42568689 Eh
Zero-point correction 0.300008 Eh
Thermal correction to Energy 0.319882 Eh
Thermal correction to Enthalpy 0.320827 Eh
Thermal correction to Gibbs Free Energy 0.250778 Eh
Sum of electronic and zero-point Energies -1142.125678 Eh
Sum of electronic and thermal Energies -1142.105805 Eh
Sum of electronic and thermal Enthalpies -1142.104860 Eh
Sum of electronic and thermal Free Energies -1142.174909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3463 -3.6003 0.0001 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7740 -136.0235 -156.2812 -2.9937 0.0857 -0.1453

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