GENERAL INFO

Title: 000053112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 N 3 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: -1356.78940190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0792 -0.1201 0.4765 6.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2977 -181.4991 -166.5730 19.8517 -27.3913 -2.1759

JOB |

Energies

Energy Value Units
SCF Done: -1356.78940843 Eh
Zero-point correction 0.450665 Eh
Thermal correction to Energy 0.480634 Eh
Thermal correction to Enthalpy 0.481578 Eh
Thermal correction to Gibbs Free Energy 0.384967 Eh
Sum of electronic and zero-point Energies -1356.338743 Eh
Sum of electronic and thermal Energies -1356.308774 Eh
Sum of electronic and thermal Enthalpies -1356.307830 Eh
Sum of electronic and thermal Free Energies -1356.404442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6157 0.0001 2.3801 6.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7388 -175.6429 -178.8994 30.0618 6.7122 -2.6126

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