GENERAL INFO

Title: 000160133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 8
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.406258449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1943 -0.1301 -0.2446 1.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9448 -52.9618 -91.1487 -0.3562 -1.2051 -2.6556

JOB |

Energies

Energy Value Units
SCF Done: -749.406255007 Eh
Zero-point correction 0.230173 Eh
Thermal correction to Energy 0.244075 Eh
Thermal correction to Enthalpy 0.245019 Eh
Thermal correction to Gibbs Free Energy 0.188114 Eh
Sum of electronic and zero-point Energies -749.176082 Eh
Sum of electronic and thermal Energies -749.162180 Eh
Sum of electronic and thermal Enthalpies -749.161236 Eh
Sum of electronic and thermal Free Energies -749.218141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4783 -0.3643 -0.0167 0.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1462 -53.7554 -91.3900 2.7724 -0.0057 -0.1769

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