GENERAL INFO

Title: 000266693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2
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: -805.103763941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7402 4.0968 0.3150 4.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9556 -126.2285 -117.4742 13.0693 -0.6549 -9.5177

JOB |

Energies

Energy Value Units
SCF Done: -805.103780061 Eh
Zero-point correction 0.311644 Eh
Thermal correction to Energy 0.329323 Eh
Thermal correction to Enthalpy 0.330268 Eh
Thermal correction to Gibbs Free Energy 0.264502 Eh
Sum of electronic and zero-point Energies -804.792136 Eh
Sum of electronic and thermal Energies -804.774457 Eh
Sum of electronic and thermal Enthalpies -804.773512 Eh
Sum of electronic and thermal Free Energies -804.839278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5656 -4.1543 0.7420 4.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0097 -123.4915 -119.1039 13.5743 -1.3519 9.6550

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