GENERAL INFO

Title: 000196305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 4 O 4
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: -951.122760736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4354 -4.5214 7.3228 8.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0807 -111.0603 -111.5844 16.3327 -9.8899 0.6823

JOB |

Energies

Energy Value Units
SCF Done: -951.122654773 Eh
Zero-point correction 0.341618 Eh
Thermal correction to Energy 0.363706 Eh
Thermal correction to Enthalpy 0.364651 Eh
Thermal correction to Gibbs Free Energy 0.285106 Eh
Sum of electronic and zero-point Energies -950.781037 Eh
Sum of electronic and thermal Energies -950.758948 Eh
Sum of electronic and thermal Enthalpies -950.758004 Eh
Sum of electronic and thermal Free Energies -950.837548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6697 -2.6628 8.1106 8.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9483 -111.1907 -109.7434 2.5937 17.7078 4.8818

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