GENERAL INFO

Title: 000110467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2
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: -687.393632409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 -0.2238 -0.0005 0.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9453 -86.4511 -98.4313 -2.6969 0.0020 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -687.393633971 Eh
Zero-point correction 0.228978 Eh
Thermal correction to Energy 0.241235 Eh
Thermal correction to Enthalpy 0.242179 Eh
Thermal correction to Gibbs Free Energy 0.190366 Eh
Sum of electronic and zero-point Energies -687.164656 Eh
Sum of electronic and thermal Energies -687.152399 Eh
Sum of electronic and thermal Enthalpies -687.151455 Eh
Sum of electronic and thermal Free Energies -687.203268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 0.2262 -0.0005 0.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0100 -86.3993 -98.4311 -2.6725 -0.0020 0.0013

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