GENERAL INFO

Title: 000042076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 N 2 O 1
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: -1227.52986152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3632 -1.5571 -3.4007 5.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1063 -157.5679 -181.8608 -9.4952 -9.5096 -3.2429

JOB |

Energies

Energy Value Units
SCF Done: -1227.52986337 Eh
Zero-point correction 0.459091 Eh
Thermal correction to Energy 0.484084 Eh
Thermal correction to Enthalpy 0.485028 Eh
Thermal correction to Gibbs Free Energy 0.403482 Eh
Sum of electronic and zero-point Energies -1227.070773 Eh
Sum of electronic and thermal Energies -1227.045780 Eh
Sum of electronic and thermal Enthalpies -1227.044835 Eh
Sum of electronic and thermal Free Energies -1227.126381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4445 -1.4819 -3.3525 5.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4150 -157.3513 -181.7745 -9.4108 -10.1075 -2.8807

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