GENERAL INFO

Title: 000132465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 5 O 6
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: -1539.68199827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1582 1.8955 -0.5371 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1493 -207.8418 -189.8840 12.5338 -10.9660 3.5366

JOB |

Energies

Energy Value Units
SCF Done: -1539.68184028 Eh
Zero-point correction 0.468533 Eh
Thermal correction to Energy 0.500047 Eh
Thermal correction to Enthalpy 0.500992 Eh
Thermal correction to Gibbs Free Energy 0.401242 Eh
Sum of electronic and zero-point Energies -1539.213307 Eh
Sum of electronic and thermal Energies -1539.181793 Eh
Sum of electronic and thermal Enthalpies -1539.180849 Eh
Sum of electronic and thermal Free Energies -1539.280598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4383 0.0857 0.9492 5.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3778 -198.9830 -192.8697 -7.9333 -15.0158 -4.0586

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