GENERAL INFO

Title: 000237279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H21NO2
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: -1283.07604865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7947 0.8463 3.3321 5.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3680 -167.0964 -174.1270 -0.9534 12.5014 4.0121

JOB |

Energies

Energy Value Units
SCF Done: -1283.07601547 Eh
Zero-point correction 0.405310 Eh
Thermal correction to Energy 0.431207 Eh
Thermal correction to Enthalpy 0.432151 Eh
Thermal correction to Gibbs Free Energy 0.344620 Eh
Sum of electronic and zero-point Energies -1282.670705 Eh
Sum of electronic and thermal Energies -1282.644808 Eh
Sum of electronic and thermal Enthalpies -1282.643864 Eh
Sum of electronic and thermal Free Energies -1282.731395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6516 1.2149 3.3769 5.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2828 -166.1183 -176.6507 1.0539 12.0047 3.0403

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