GENERAL INFO

Title: 000060509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45534
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: -1378.98575797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4667 0.3111 0.4519 0.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7665 -182.5387 -174.3380 0.0932 -6.8619 5.6349

JOB |

Energies

Energy Value Units
SCF Done: -1378.98582293 Eh
Zero-point correction 0.490450 Eh
Thermal correction to Energy 0.517393 Eh
Thermal correction to Enthalpy 0.518338 Eh
Thermal correction to Gibbs Free Energy 0.434408 Eh
Sum of electronic and zero-point Energies -1378.495373 Eh
Sum of electronic and thermal Energies -1378.468430 Eh
Sum of electronic and thermal Enthalpies -1378.467485 Eh
Sum of electronic and thermal Free Energies -1378.551415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4251 0.3367 -0.4738 0.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4138 -182.7889 -174.2737 -0.5882 -7.4105 -4.7164

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