GENERAL INFO

Title: 000047480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 2
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: -1068.41981004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3881 0.9304 -0.1233 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6797 -124.8841 -145.7104 9.7619 -8.4570 -6.0362

JOB |

Energies

Energy Value Units
SCF Done: -1068.41980655 Eh
Zero-point correction 0.315806 Eh
Thermal correction to Energy 0.335968 Eh
Thermal correction to Enthalpy 0.336912 Eh
Thermal correction to Gibbs Free Energy 0.263477 Eh
Sum of electronic and zero-point Energies -1068.104000 Eh
Sum of electronic and thermal Energies -1068.083839 Eh
Sum of electronic and thermal Enthalpies -1068.082894 Eh
Sum of electronic and thermal Free Energies -1068.156330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2473 -1.1097 0.1488 1.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2577 -126.8629 -146.6881 14.8191 6.1217 0.7839

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