GENERAL INFO

Title: 000149231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84229
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: -1068.43374093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3106 -0.9832 -1.4056 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3085 -126.9038 -138.1233 -4.5737 -4.0191 8.3053

JOB |

Energies

Energy Value Units
SCF Done: -1068.43373242 Eh
Zero-point correction 0.315552 Eh
Thermal correction to Energy 0.335767 Eh
Thermal correction to Enthalpy 0.336711 Eh
Thermal correction to Gibbs Free Energy 0.265925 Eh
Sum of electronic and zero-point Energies -1068.118181 Eh
Sum of electronic and thermal Energies -1068.097965 Eh
Sum of electronic and thermal Enthalpies -1068.097021 Eh
Sum of electronic and thermal Free Energies -1068.167807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 -1.1852 1.0519 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5178 -125.4638 -141.9920 11.7625 -2.0639 -3.0061

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