GENERAL INFO

Title: 000044320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 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: -940.164254293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3278 2.0956 0.0001 2.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7942 -121.6054 -148.0009 -1.4177 0.0003 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -940.164246286 Eh
Zero-point correction 0.327522 Eh
Thermal correction to Energy 0.344280 Eh
Thermal correction to Enthalpy 0.345224 Eh
Thermal correction to Gibbs Free Energy 0.284182 Eh
Sum of electronic and zero-point Energies -939.836725 Eh
Sum of electronic and thermal Energies -939.819966 Eh
Sum of electronic and thermal Enthalpies -939.819022 Eh
Sum of electronic and thermal Free Energies -939.880064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3892 2.0555 -0.0001 2.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0731 -121.7794 -148.0010 1.8169 0.0005 -0.0032

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