GENERAL INFO

Title: 000282381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25NO
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: -1172.27574783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3026 -2.2689 0.3876 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0369 -159.8765 -165.0323 0.7679 -1.8633 -2.0841

JOB |

Energies

Energy Value Units
SCF Done: -1172.27574589 Eh
Zero-point correction 0.441553 Eh
Thermal correction to Energy 0.466226 Eh
Thermal correction to Enthalpy 0.467170 Eh
Thermal correction to Gibbs Free Energy 0.385342 Eh
Sum of electronic and zero-point Energies -1171.834193 Eh
Sum of electronic and thermal Energies -1171.809520 Eh
Sum of electronic and thermal Enthalpies -1171.808576 Eh
Sum of electronic and thermal Free Energies -1171.890404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3411 2.2515 -0.3565 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4191 -159.8615 -165.0836 -0.3309 1.8319 -2.0019

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