GENERAL INFO

Title: 000156618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1184.22964230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4853 -0.5661 -0.8861 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9197 -162.2914 -150.4563 -6.3556 4.5133 0.5333

JOB |

Energies

Energy Value Units
SCF Done: -1184.22967557 Eh
Zero-point correction 0.384877 Eh
Thermal correction to Energy 0.408539 Eh
Thermal correction to Enthalpy 0.409483 Eh
Thermal correction to Gibbs Free Energy 0.329624 Eh
Sum of electronic and zero-point Energies -1183.844799 Eh
Sum of electronic and thermal Energies -1183.821137 Eh
Sum of electronic and thermal Enthalpies -1183.820192 Eh
Sum of electronic and thermal Free Energies -1183.900052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3939 -1.3260 0.5862 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0866 -161.8294 -151.5902 0.2046 4.7656 -3.7345

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