GENERAL INFO

Title: 000154881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 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: -784.367108324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4332 -2.3014 0.0000 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5643 -102.0837 -122.2104 -4.9590 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -784.367113462 Eh
Zero-point correction 0.238123 Eh
Thermal correction to Energy 0.250957 Eh
Thermal correction to Enthalpy 0.251901 Eh
Thermal correction to Gibbs Free Energy 0.199309 Eh
Sum of electronic and zero-point Energies -784.128990 Eh
Sum of electronic and thermal Energies -784.116157 Eh
Sum of electronic and thermal Enthalpies -784.115213 Eh
Sum of electronic and thermal Free Energies -784.167805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4247 -2.3066 0.0000 2.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4996 -102.1622 -122.2105 4.9142 -0.0002 0.0001

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