GENERAL INFO

Title: 000045124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 29 N 1 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: -1287.86400743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2182 -0.7106 -2.0154 2.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3265 -171.9818 -176.9872 0.1522 -3.5192 -11.0250

JOB |

Energies

Energy Value Units
SCF Done: -1287.86382675 Eh
Zero-point correction 0.494824 Eh
Thermal correction to Energy 0.523575 Eh
Thermal correction to Enthalpy 0.524519 Eh
Thermal correction to Gibbs Free Energy 0.429352 Eh
Sum of electronic and zero-point Energies -1287.369003 Eh
Sum of electronic and thermal Energies -1287.340252 Eh
Sum of electronic and thermal Enthalpies -1287.339307 Eh
Sum of electronic and thermal Free Energies -1287.434475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9505 -0.4272 2.2290 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2791 -165.8736 -182.8588 0.2060 -6.8972 4.8099

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