GENERAL INFO

Title: 000264407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N
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: -865.204642481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8860 0.3840 0.4662 2.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9496 -114.0312 -128.6442 7.3349 1.2957 4.6377

JOB |

Energies

Energy Value Units
SCF Done: -865.204605224 Eh
Zero-point correction 0.336796 Eh
Thermal correction to Energy 0.354542 Eh
Thermal correction to Enthalpy 0.355486 Eh
Thermal correction to Gibbs Free Energy 0.289195 Eh
Sum of electronic and zero-point Energies -864.867809 Eh
Sum of electronic and thermal Energies -864.850063 Eh
Sum of electronic and thermal Enthalpies -864.849119 Eh
Sum of electronic and thermal Free Energies -864.915410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8735 -0.2989 -0.5888 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8243 -114.1588 -128.8492 -7.0707 -2.0580 4.1538

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