GENERAL INFO

Title: 000237280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H23NO2
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: -1322.31302308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1944 -2.0327 -4.8465 5.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8923 -171.1495 -178.6141 -10.8089 -8.2128 7.1799

JOB |

Energies

Energy Value Units
SCF Done: -1322.31308196 Eh
Zero-point correction 0.432194 Eh
Thermal correction to Energy 0.459659 Eh
Thermal correction to Enthalpy 0.460603 Eh
Thermal correction to Gibbs Free Energy 0.369875 Eh
Sum of electronic and zero-point Energies -1321.880888 Eh
Sum of electronic and thermal Energies -1321.853423 Eh
Sum of electronic and thermal Enthalpies -1321.852479 Eh
Sum of electronic and thermal Free Energies -1321.943207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0739 -2.6816 4.5764 5.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7334 -170.5633 -180.6853 11.1912 -7.0825 -5.6636

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