GENERAL INFO

Title: 000287124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185133
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: -1131.76498066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 0.4925 -0.4440 0.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9326 -146.9475 -153.7964 0.9826 2.8127 -0.0588

JOB |

Energies

Energy Value Units
SCF Done: -1131.76497832 Eh
Zero-point correction 0.389346 Eh
Thermal correction to Energy 0.412620 Eh
Thermal correction to Enthalpy 0.413564 Eh
Thermal correction to Gibbs Free Energy 0.331862 Eh
Sum of electronic and zero-point Energies -1131.375633 Eh
Sum of electronic and thermal Energies -1131.352358 Eh
Sum of electronic and thermal Enthalpies -1131.351414 Eh
Sum of electronic and thermal Free Energies -1131.433116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0483 -0.4622 0.4720 0.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0265 -146.8296 -153.8271 -1.1966 -2.6997 -0.2941

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