GENERAL INFO

Title: 000298993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N
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: -984.120888833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5391 0.2330 1.0088 1.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6555 -149.6279 -138.2338 -0.1989 -0.7093 1.0412

JOB |

Energies

Energy Value Units
SCF Done: -984.120841715 Eh
Zero-point correction 0.446040 Eh
Thermal correction to Energy 0.465924 Eh
Thermal correction to Enthalpy 0.466868 Eh
Thermal correction to Gibbs Free Energy 0.396487 Eh
Sum of electronic and zero-point Energies -983.674801 Eh
Sum of electronic and thermal Energies -983.654918 Eh
Sum of electronic and thermal Enthalpies -983.653973 Eh
Sum of electronic and thermal Free Energies -983.724354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 -0.0207 -0.9913 1.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9810 -149.6233 -138.3091 -0.0624 0.6984 -1.0754

Report data Creative Commons License
This HTML file Creative Commons License