GENERAL INFO

Title: 000297827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO6
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: -1279.25848076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1756 -4.3785 2.7388 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5409 -162.5074 -147.6701 2.0265 -11.0428 0.5367

JOB |

Energies

Energy Value Units
SCF Done: -1279.25847237 Eh
Zero-point correction 0.375798 Eh
Thermal correction to Energy 0.400822 Eh
Thermal correction to Enthalpy 0.401766 Eh
Thermal correction to Gibbs Free Energy 0.314413 Eh
Sum of electronic and zero-point Energies -1278.882675 Eh
Sum of electronic and thermal Energies -1278.857651 Eh
Sum of electronic and thermal Enthalpies -1278.856706 Eh
Sum of electronic and thermal Free Energies -1278.944059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 -3.7103 -3.2068 5.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2468 -160.3773 -153.4429 6.7433 -6.3527 -4.3536

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