GENERAL INFO

Title: 000127492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 5
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: -1261.65210841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1491 -1.2853 -0.1990 9.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4971 -156.9855 -161.9557 8.7842 9.0494 0.7517

JOB |

Energies

Energy Value Units
SCF Done: -1261.65193584 Eh
Zero-point correction 0.434806 Eh
Thermal correction to Energy 0.458932 Eh
Thermal correction to Enthalpy 0.459876 Eh
Thermal correction to Gibbs Free Energy 0.382467 Eh
Sum of electronic and zero-point Energies -1261.217130 Eh
Sum of electronic and thermal Energies -1261.193004 Eh
Sum of electronic and thermal Enthalpies -1261.192059 Eh
Sum of electronic and thermal Free Energies -1261.269469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2346 -0.2736 -0.2317 9.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6551 -159.0378 -161.8679 11.0099 8.5485 -0.2812

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