GENERAL INFO

Title: 000227151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H23NO
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: -1171.06697311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8700 -1.2531 -0.6329 4.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4716 -163.9201 -159.9061 6.2772 -1.3101 -5.1736

JOB |

Energies

Energy Value Units
SCF Done: -1171.06686526 Eh
Zero-point correction 0.419066 Eh
Thermal correction to Energy 0.443191 Eh
Thermal correction to Enthalpy 0.444135 Eh
Thermal correction to Gibbs Free Energy 0.361161 Eh
Sum of electronic and zero-point Energies -1170.647800 Eh
Sum of electronic and thermal Energies -1170.623674 Eh
Sum of electronic and thermal Enthalpies -1170.622730 Eh
Sum of electronic and thermal Free Energies -1170.705704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0155 -0.1727 0.8901 4.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8351 -157.2547 -164.2242 -5.4527 2.2194 4.3118

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