GENERAL INFO

Title: 000256149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21N
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: -1056.70459879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3532 -1.2360 0.0000 3.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9127 -143.1386 -159.3534 11.0582 -0.0045 0.0229

JOB |

Energies

Energy Value Units
SCF Done: -1056.70463768 Eh
Zero-point correction 0.387810 Eh
Thermal correction to Energy 0.408847 Eh
Thermal correction to Enthalpy 0.409791 Eh
Thermal correction to Gibbs Free Energy 0.337935 Eh
Sum of electronic and zero-point Energies -1056.316828 Eh
Sum of electronic and thermal Energies -1056.295791 Eh
Sum of electronic and thermal Enthalpies -1056.294847 Eh
Sum of electronic and thermal Free Energies -1056.366703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4136 -1.0568 0.0004 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8778 -144.3109 -159.3562 9.2560 -0.0053 0.0133

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