GENERAL INFO

Title: 000132065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 6 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: -1593.55932439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3189 5.3111 -2.6923 6.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1198 -188.0681 -202.3236 33.3424 32.0606 6.0074

JOB |

Energies

Energy Value Units
SCF Done: -1593.55926585 Eh
Zero-point correction 0.450511 Eh
Thermal correction to Energy 0.481758 Eh
Thermal correction to Enthalpy 0.482702 Eh
Thermal correction to Gibbs Free Energy 0.380819 Eh
Sum of electronic and zero-point Energies -1593.108755 Eh
Sum of electronic and thermal Energies -1593.077508 Eh
Sum of electronic and thermal Enthalpies -1593.076564 Eh
Sum of electronic and thermal Free Energies -1593.178447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3341 4.7916 -3.5302 6.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1231 -187.1829 -204.4222 39.2443 25.3761 3.3359

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