GENERAL INFO

Title: 000223856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19N
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: -941.279063251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 1.1298 -0.0170 1.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0729 -118.3267 -153.8094 -4.3214 0.0542 -0.5917

JOB |

Energies

Energy Value Units
SCF Done: -941.279064757 Eh
Zero-point correction 0.343579 Eh
Thermal correction to Energy 0.364070 Eh
Thermal correction to Enthalpy 0.365015 Eh
Thermal correction to Gibbs Free Energy 0.291291 Eh
Sum of electronic and zero-point Energies -940.935485 Eh
Sum of electronic and thermal Energies -940.914994 Eh
Sum of electronic and thermal Enthalpies -940.914050 Eh
Sum of electronic and thermal Free Energies -940.987773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0579 -1.1299 -0.0013 1.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0802 -118.3220 -153.8194 4.3805 -0.0045 -0.0181

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