GENERAL INFO

Title: prod18dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H16N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -673.614884661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2743 -7.9410 -0.0599 7.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5354 -3.1907 -88.4490 5.1003 -0.1575 -4.8430

JOB |

Energies

Energy Value Units
SCF Done: -673.614884661 Eh
Zero-point correction 0.279938 Eh
Thermal correction to Energy 0.295317 Eh
Thermal correction to Enthalpy 0.296261 Eh
Thermal correction to Gibbs Free Energy 0.235200 Eh
Sum of electronic and zero-point Energies -673.334947 Eh
Sum of electronic and thermal Energies -673.319568 Eh
Sum of electronic and thermal Enthalpies -673.318624 Eh
Sum of electronic and thermal Free Energies -673.379685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2743 -7.9410 -0.0599 7.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5354 -3.1907 -88.4490 5.1003 -0.1575 -4.8430

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