GENERAL INFO

Title: 000203362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.364866412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0079 0.0005 0.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
93.9867 -63.9460 -89.8101 0.0007 -5.9435 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -652.364869001 Eh
Zero-point correction 0.294031 Eh
Thermal correction to Energy 0.308683 Eh
Thermal correction to Enthalpy 0.309628 Eh
Thermal correction to Gibbs Free Energy 0.248202 Eh
Sum of electronic and zero-point Energies -652.070838 Eh
Sum of electronic and thermal Energies -652.056186 Eh
Sum of electronic and thermal Enthalpies -652.055241 Eh
Sum of electronic and thermal Free Energies -652.116667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
94.0262 -63.9460 -89.8495 0.0000 5.3010 0.0001

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