GENERAL INFO

Title: 000044589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 7
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: -1450.08863045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7971 4.7423 -1.2437 6.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7376 -175.0161 -158.7719 -2.1938 16.2096 6.0408

JOB |

Energies

Energy Value Units
SCF Done: -1450.08858374 Eh
Zero-point correction 0.444393 Eh
Thermal correction to Energy 0.473848 Eh
Thermal correction to Enthalpy 0.474793 Eh
Thermal correction to Gibbs Free Energy 0.378795 Eh
Sum of electronic and zero-point Energies -1449.644190 Eh
Sum of electronic and thermal Energies -1449.614735 Eh
Sum of electronic and thermal Enthalpies -1449.613791 Eh
Sum of electronic and thermal Free Energies -1449.709788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9639 -0.9059 -3.6033 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7678 -161.1270 -170.8281 16.3995 10.0111 0.0557

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