GENERAL INFO

Title: 000122751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91798
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: -1068.46029080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0376 -2.3471 0.0710 3.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8183 -123.9441 -148.6150 -8.6570 0.3466 -3.3491

JOB |

Energies

Energy Value Units
SCF Done: -1068.46026308 Eh
Zero-point correction 0.315920 Eh
Thermal correction to Energy 0.335076 Eh
Thermal correction to Enthalpy 0.336020 Eh
Thermal correction to Gibbs Free Energy 0.268226 Eh
Sum of electronic and zero-point Energies -1068.144343 Eh
Sum of electronic and thermal Energies -1068.125187 Eh
Sum of electronic and thermal Enthalpies -1068.124243 Eh
Sum of electronic and thermal Free Energies -1068.192037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0116 2.3798 -0.0859 3.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3788 -123.6224 -148.8611 -8.4618 0.5150 1.9939

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