GENERAL INFO

Title: 000134370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 N 2 O 3
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: -1379.07102645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1739 0.3369 -1.4782 3.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5051 -184.8077 -182.6127 1.3101 -10.5603 -5.7440

JOB |

Energies

Energy Value Units
SCF Done: -1379.07094280 Eh
Zero-point correction 0.489400 Eh
Thermal correction to Energy 0.517134 Eh
Thermal correction to Enthalpy 0.518078 Eh
Thermal correction to Gibbs Free Energy 0.427608 Eh
Sum of electronic and zero-point Energies -1378.581542 Eh
Sum of electronic and thermal Energies -1378.553809 Eh
Sum of electronic and thermal Enthalpies -1378.552865 Eh
Sum of electronic and thermal Free Energies -1378.643335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1365 -0.2213 1.5782 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3050 -184.2578 -182.5092 -1.6806 10.8275 -5.1044

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