GENERAL INFO

Title: 000282940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21NO3
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: -1282.15837066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3284 -0.5293 -1.2347 1.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5604 -166.5146 -174.8812 -2.2898 9.7076 4.0481

JOB |

Energies

Energy Value Units
SCF Done: -1282.15835120 Eh
Zero-point correction 0.401609 Eh
Thermal correction to Energy 0.425364 Eh
Thermal correction to Enthalpy 0.426309 Eh
Thermal correction to Gibbs Free Energy 0.347288 Eh
Sum of electronic and zero-point Energies -1281.756742 Eh
Sum of electronic and thermal Energies -1281.732987 Eh
Sum of electronic and thermal Enthalpies -1281.732043 Eh
Sum of electronic and thermal Free Energies -1281.811064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3191 -0.8023 -1.0805 1.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0254 -165.0495 -176.8487 0.5525 8.9136 1.8219

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