GENERAL INFO

Title: 000281061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2
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: -767.017238110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8616 -1.4038 -2.6180 3.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0881 -105.2162 -115.9689 -2.0202 5.8554 -8.5706

JOB |

Energies

Energy Value Units
SCF Done: -767.017243331 Eh
Zero-point correction 0.303121 Eh
Thermal correction to Energy 0.320944 Eh
Thermal correction to Enthalpy 0.321888 Eh
Thermal correction to Gibbs Free Energy 0.256619 Eh
Sum of electronic and zero-point Energies -766.714122 Eh
Sum of electronic and thermal Energies -766.696299 Eh
Sum of electronic and thermal Enthalpies -766.695355 Eh
Sum of electronic and thermal Free Energies -766.760624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6006 1.5722 -2.5950 3.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2785 -106.3164 -117.6195 -2.9116 -6.9999 5.6887

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