GENERAL INFO

Title: 000083119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 N 2 O 2
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: -1302.68741304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 -5.4551 0.0135 5.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3797 -137.6574 -179.2974 -0.0825 27.6593 0.1444

JOB |

Energies

Energy Value Units
SCF Done: -1302.68746727 Eh
Zero-point correction 0.458487 Eh
Thermal correction to Energy 0.486969 Eh
Thermal correction to Enthalpy 0.487913 Eh
Thermal correction to Gibbs Free Energy 0.396214 Eh
Sum of electronic and zero-point Energies -1302.228981 Eh
Sum of electronic and thermal Energies -1302.200498 Eh
Sum of electronic and thermal Enthalpies -1302.199554 Eh
Sum of electronic and thermal Free Energies -1302.291253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 5.4555 0.0139 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5965 -137.9256 -181.0799 0.0392 -27.0172 0.0255

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