GENERAL INFO

Title: 000169544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 3
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: -631.206242585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9968 -0.0131 0.0072 0.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9087 -68.5883 -88.1100 -0.1435 0.0030 4.4193

JOB |

Energies

Energy Value Units
SCF Done: -631.206245945 Eh
Zero-point correction 0.281719 Eh
Thermal correction to Energy 0.297566 Eh
Thermal correction to Enthalpy 0.298511 Eh
Thermal correction to Gibbs Free Energy 0.237827 Eh
Sum of electronic and zero-point Energies -630.924527 Eh
Sum of electronic and thermal Energies -630.908679 Eh
Sum of electronic and thermal Enthalpies -630.907735 Eh
Sum of electronic and thermal Free Energies -630.968419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9550 -0.0033 0.0006 1.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3189 -68.4956 -88.2035 0.0079 0.0054 -4.2066

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