GENERAL INFO

Title: 000294933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O5
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: -1377.16286433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6660 -1.3668 1.4145 3.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7707 -154.6096 -183.7542 0.2638 -3.4479 1.4236

JOB |

Energies

Energy Value Units
SCF Done: -1377.16271071 Eh
Zero-point correction 0.472348 Eh
Thermal correction to Energy 0.501531 Eh
Thermal correction to Enthalpy 0.502475 Eh
Thermal correction to Gibbs Free Energy 0.406760 Eh
Sum of electronic and zero-point Energies -1376.690362 Eh
Sum of electronic and thermal Energies -1376.661180 Eh
Sum of electronic and thermal Enthalpies -1376.660236 Eh
Sum of electronic and thermal Free Energies -1376.755951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3208 -0.3283 -2.3407 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3637 -165.3437 -181.3981 -16.2057 3.2827 -2.6914

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