GENERAL INFO

Title: 000278717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176757
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: -1391.77915135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8774 -3.7681 -2.7101 6.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1619 -168.4774 -199.9096 22.9560 12.6963 3.8897

JOB |

Energies

Energy Value Units
SCF Done: -1391.77912692 Eh
Zero-point correction 0.343138 Eh
Thermal correction to Energy 0.366930 Eh
Thermal correction to Enthalpy 0.367874 Eh
Thermal correction to Gibbs Free Energy 0.286973 Eh
Sum of electronic and zero-point Energies -1391.435989 Eh
Sum of electronic and thermal Energies -1391.412197 Eh
Sum of electronic and thermal Enthalpies -1391.411253 Eh
Sum of electronic and thermal Free Energies -1391.492154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9501 -3.8202 2.5259 6.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5688 -168.9522 -198.3378 -22.5450 14.7293 -4.7670

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