GENERAL INFO

Title: 000044321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28819
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: -940.161238633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2334 -2.9436 0.0002 2.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1974 -127.8946 -147.9542 -0.6768 -0.0022 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -940.161267492 Eh
Zero-point correction 0.327620 Eh
Thermal correction to Energy 0.344385 Eh
Thermal correction to Enthalpy 0.345329 Eh
Thermal correction to Gibbs Free Energy 0.284303 Eh
Sum of electronic and zero-point Energies -939.833648 Eh
Sum of electronic and thermal Energies -939.816882 Eh
Sum of electronic and thermal Enthalpies -939.815938 Eh
Sum of electronic and thermal Free Energies -939.876964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3036 2.9372 -0.0002 2.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2608 -128.3809 -147.9546 1.1448 0.0022 -0.0010

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