GENERAL INFO

Title: 000226467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO4
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: -1125.28289865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 -0.6042 -0.4222 1.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1640 -127.2932 -134.3099 -7.0010 -4.9084 -7.8606

JOB |

Energies

Energy Value Units
SCF Done: -1125.28288063 Eh
Zero-point correction 0.298830 Eh
Thermal correction to Energy 0.319811 Eh
Thermal correction to Enthalpy 0.320755 Eh
Thermal correction to Gibbs Free Energy 0.248128 Eh
Sum of electronic and zero-point Energies -1124.984050 Eh
Sum of electronic and thermal Energies -1124.963069 Eh
Sum of electronic and thermal Enthalpies -1124.962125 Eh
Sum of electronic and thermal Free Energies -1125.034752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2413 -0.6441 -0.4221 1.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7069 -128.6304 -133.4043 -7.1342 -4.3350 -8.5570

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