GENERAL INFO

Title: 000005689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: -1377.83205523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8722 1.5227 -1.0460 2.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7732 -190.5382 -180.7896 -5.2958 -10.0894 -4.1164

JOB |

Energies

Energy Value Units
SCF Done: -1377.83209382 Eh
Zero-point correction 0.468770 Eh
Thermal correction to Energy 0.495582 Eh
Thermal correction to Enthalpy 0.496526 Eh
Thermal correction to Gibbs Free Energy 0.409679 Eh
Sum of electronic and zero-point Energies -1377.363324 Eh
Sum of electronic and thermal Energies -1377.336512 Eh
Sum of electronic and thermal Enthalpies -1377.335567 Eh
Sum of electronic and thermal Free Energies -1377.422415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9711 1.3561 -1.0929 2.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7271 -190.3353 -180.6932 -6.5791 -9.7334 -3.2622

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