GENERAL INFO

Title: 000210800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26N2O2
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: -1302.67316040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8987 -2.6114 -0.2705 4.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3003 -159.4716 -184.5545 10.1210 4.8621 -3.8484

JOB |

Energies

Energy Value Units
SCF Done: -1302.67317804 Eh
Zero-point correction 0.462762 Eh
Thermal correction to Energy 0.489279 Eh
Thermal correction to Enthalpy 0.490223 Eh
Thermal correction to Gibbs Free Energy 0.402586 Eh
Sum of electronic and zero-point Energies -1302.210417 Eh
Sum of electronic and thermal Energies -1302.183900 Eh
Sum of electronic and thermal Enthalpies -1302.182955 Eh
Sum of electronic and thermal Free Energies -1302.270592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9782 -2.4758 0.3666 4.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1747 -160.2877 -184.3194 -10.9832 4.9347 3.7313

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