GENERAL INFO

Title: 000295663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186902
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: -767.036189048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4382 1.5495 0.1465 2.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0618 -100.6353 -115.4710 3.7421 -2.0550 -4.9335

JOB |

Energies

Energy Value Units
SCF Done: -767.036209599 Eh
Zero-point correction 0.307351 Eh
Thermal correction to Energy 0.323169 Eh
Thermal correction to Enthalpy 0.324113 Eh
Thermal correction to Gibbs Free Energy 0.264406 Eh
Sum of electronic and zero-point Energies -766.728858 Eh
Sum of electronic and thermal Energies -766.713041 Eh
Sum of electronic and thermal Enthalpies -766.712097 Eh
Sum of electronic and thermal Free Energies -766.771804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4267 -1.5606 -0.2046 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4919 -100.0867 -116.1337 -4.1505 1.5747 -3.8251

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