GENERAL INFO

Title: 000161856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1266.02053258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8124 -1.2769 0.9868 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5240 -122.4057 -180.3949 -9.1953 -12.5366 -0.7112

JOB |

Energies

Energy Value Units
SCF Done: -1266.02049027 Eh
Zero-point correction 0.475941 Eh
Thermal correction to Energy 0.503300 Eh
Thermal correction to Enthalpy 0.504244 Eh
Thermal correction to Gibbs Free Energy 0.416592 Eh
Sum of electronic and zero-point Energies -1265.544549 Eh
Sum of electronic and thermal Energies -1265.517190 Eh
Sum of electronic and thermal Enthalpies -1265.516246 Eh
Sum of electronic and thermal Free Energies -1265.603899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7071 -1.0748 -1.0807 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8319 -123.5833 -180.3806 4.6290 -10.2792 -4.8841

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