GENERAL INFO

Title: 000069234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2
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: -651.686809688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0061 2.0250 2.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5848 -89.4907 -91.8138 -7.4945 0.0271 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -651.686777735 Eh
Zero-point correction 0.264756 Eh
Thermal correction to Energy 0.279155 Eh
Thermal correction to Enthalpy 0.280099 Eh
Thermal correction to Gibbs Free Energy 0.223220 Eh
Sum of electronic and zero-point Energies -651.422022 Eh
Sum of electronic and thermal Energies -651.407623 Eh
Sum of electronic and thermal Enthalpies -651.406679 Eh
Sum of electronic and thermal Free Energies -651.463558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 2.0248 -0.0249 2.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8323 -91.8495 -91.2447 0.1005 7.7648 0.0078

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