GENERAL INFO

Title: 000216373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N
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: -785.546601518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0985 2.2640 0.0000 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5955 -102.1557 -121.4636 -0.3238 0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -785.546581720 Eh
Zero-point correction 0.259527 Eh
Thermal correction to Energy 0.273298 Eh
Thermal correction to Enthalpy 0.274242 Eh
Thermal correction to Gibbs Free Energy 0.219116 Eh
Sum of electronic and zero-point Energies -785.287054 Eh
Sum of electronic and thermal Energies -785.273284 Eh
Sum of electronic and thermal Enthalpies -785.272340 Eh
Sum of electronic and thermal Free Energies -785.327466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1299 -2.2485 0.0000 2.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6574 -102.2622 -121.4630 0.0705 -0.0009 0.0002

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