GENERAL INFO

Title: 000273824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18N2O
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: -461.632378160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2764 -0.8301 1.3162 2.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8116 -66.2631 -60.4638 -6.3013 9.7369 1.7792

JOB |

Energies

Energy Value Units
SCF Done: -461.632399994 Eh
Zero-point correction 0.250972 Eh
Thermal correction to Energy 0.264803 Eh
Thermal correction to Enthalpy 0.265747 Eh
Thermal correction to Gibbs Free Energy 0.209666 Eh
Sum of electronic and zero-point Energies -461.381428 Eh
Sum of electronic and thermal Energies -461.367597 Eh
Sum of electronic and thermal Enthalpies -461.366653 Eh
Sum of electronic and thermal Free Energies -461.422734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2987 -0.5997 1.4156 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5221 -65.5718 -61.5800 -4.6635 10.6548 2.7233

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