GENERAL INFO

Title: sm9dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H10N
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: -631.832859088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4464 -13.3566 0.0117 13.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3717 -47.1662 -81.3473 20.1943 -0.3534 -1.5225

JOB |

Energies

Energy Value Units
SCF Done: -631.832859088 Eh
Zero-point correction 0.203296 Eh
Thermal correction to Energy 0.216315 Eh
Thermal correction to Enthalpy 0.217260 Eh
Thermal correction to Gibbs Free Energy 0.161479 Eh
Sum of electronic and zero-point Energies -631.629563 Eh
Sum of electronic and thermal Energies -631.616544 Eh
Sum of electronic and thermal Enthalpies -631.615600 Eh
Sum of electronic and thermal Free Energies -631.671380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4464 -13.3566 0.0117 13.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3717 -47.1662 -81.3473 20.1943 -0.3534 -1.5225

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