GENERAL INFO

Title: 000231145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18N10
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: -824.025113796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2134 1.2361 0.2739 2.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8986 -88.7601 -96.8761 12.2829 -5.1136 3.7158

JOB |

Energies

Energy Value Units
SCF Done: -824.025100933 Eh
Zero-point correction 0.292516 Eh
Thermal correction to Energy 0.311755 Eh
Thermal correction to Enthalpy 0.312700 Eh
Thermal correction to Gibbs Free Energy 0.243727 Eh
Sum of electronic and zero-point Energies -823.732585 Eh
Sum of electronic and thermal Energies -823.713345 Eh
Sum of electronic and thermal Enthalpies -823.712401 Eh
Sum of electronic and thermal Free Energies -823.781374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1861 -1.2591 0.3707 2.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7492 -89.1223 -96.4342 12.6347 4.4809 -3.4056

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