GENERAL INFO

Title: 000028689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1 O 4
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: -1125.34888393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9354 0.8402 -3.0598 4.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5497 -131.5389 -136.7678 -3.5823 8.4802 5.5658

JOB |

Energies

Energy Value Units
SCF Done: -1125.34884036 Eh
Zero-point correction 0.300504 Eh
Thermal correction to Energy 0.320160 Eh
Thermal correction to Enthalpy 0.321104 Eh
Thermal correction to Gibbs Free Energy 0.252098 Eh
Sum of electronic and zero-point Energies -1125.048336 Eh
Sum of electronic and thermal Energies -1125.028680 Eh
Sum of electronic and thermal Enthalpies -1125.027736 Eh
Sum of electronic and thermal Free Energies -1125.096743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8960 -1.1627 -2.9918 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8793 -132.3868 -136.3517 -4.0340 -7.7465 -6.3392

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