GENERAL INFO

Title: 000278719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H15NO4
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: -1391.78049797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9542 -3.1961 -3.7679 8.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0817 -165.4433 -190.9360 14.6265 15.0490 0.6166

JOB |

Energies

Energy Value Units
SCF Done: -1391.78051865 Eh
Zero-point correction 0.343499 Eh
Thermal correction to Energy 0.367152 Eh
Thermal correction to Enthalpy 0.368096 Eh
Thermal correction to Gibbs Free Energy 0.289040 Eh
Sum of electronic and zero-point Energies -1391.437019 Eh
Sum of electronic and thermal Energies -1391.413366 Eh
Sum of electronic and thermal Enthalpies -1391.412422 Eh
Sum of electronic and thermal Free Energies -1391.491478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2033 1.6684 4.2533 8.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8171 -166.8566 -186.2505 -10.2427 -17.2139 8.2625

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