GENERAL INFO

Title: 000124069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90999
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: -1125.30185497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3071 -0.9633 0.6201 1.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5621 -134.0111 -145.4959 -2.9024 -0.9480 -1.3152

JOB |

Energies

Energy Value Units
SCF Done: -1125.30186092 Eh
Zero-point correction 0.302740 Eh
Thermal correction to Energy 0.320747 Eh
Thermal correction to Enthalpy 0.321691 Eh
Thermal correction to Gibbs Free Energy 0.256961 Eh
Sum of electronic and zero-point Energies -1124.999120 Eh
Sum of electronic and thermal Energies -1124.981114 Eh
Sum of electronic and thermal Enthalpies -1124.980170 Eh
Sum of electronic and thermal Free Energies -1125.044900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3115 -0.9752 0.5986 1.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5347 -134.1211 -145.5757 -2.7949 -0.9974 -1.0044

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