GENERAL INFO

Title: 000087638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 1
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: -824.760939948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4321 1.7759 -0.0002 3.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6336 -112.5916 -114.4324 -0.9529 -0.0201 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -824.760940535 Eh
Zero-point correction 0.285377 Eh
Thermal correction to Energy 0.299780 Eh
Thermal correction to Enthalpy 0.300725 Eh
Thermal correction to Gibbs Free Energy 0.243276 Eh
Sum of electronic and zero-point Energies -824.475564 Eh
Sum of electronic and thermal Energies -824.461160 Eh
Sum of electronic and thermal Enthalpies -824.460216 Eh
Sum of electronic and thermal Free Energies -824.517665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 1.7907 0.0003 3.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7319 -112.6510 -114.4322 0.8541 -0.0205 0.0129

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