GENERAL INFO

Title: 000287125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21NO
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: -1131.76416797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3027 2.7363 -2.1259 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7642 -151.7032 -149.5048 -0.1079 2.6842 -0.8168

JOB |

Energies

Energy Value Units
SCF Done: -1131.76419011 Eh
Zero-point correction 0.390282 Eh
Thermal correction to Energy 0.413318 Eh
Thermal correction to Enthalpy 0.414262 Eh
Thermal correction to Gibbs Free Energy 0.334349 Eh
Sum of electronic and zero-point Energies -1131.373908 Eh
Sum of electronic and thermal Energies -1131.350872 Eh
Sum of electronic and thermal Enthalpies -1131.349928 Eh
Sum of electronic and thermal Free Energies -1131.429841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2481 2.7675 2.0921 3.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5218 -151.6736 -149.6677 0.0994 2.8474 1.0413

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