GENERAL INFO

Title: 000193982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 3
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: -1106.68220732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0594 0.8074 -1.3999 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9372 -144.7257 -145.5756 -1.3515 0.5193 -1.6123

JOB |

Energies

Energy Value Units
SCF Done: -1106.68225000 Eh
Zero-point correction 0.339035 Eh
Thermal correction to Energy 0.359013 Eh
Thermal correction to Enthalpy 0.359957 Eh
Thermal correction to Gibbs Free Energy 0.289023 Eh
Sum of electronic and zero-point Energies -1106.343215 Eh
Sum of electronic and thermal Energies -1106.323237 Eh
Sum of electronic and thermal Enthalpies -1106.322293 Eh
Sum of electronic and thermal Free Energies -1106.393227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 0.9245 1.3219 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0453 -144.3661 -146.0411 1.6924 1.4461 1.5248

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