GENERAL INFO

Title: 000060615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 30 N 2 O 1
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: -1229.90457634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 2.0352 1.5268 3.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4537 -167.9375 -173.8623 9.5318 16.1774 0.5633

JOB |

Energies

Energy Value Units
SCF Done: -1229.90456036 Eh
Zero-point correction 0.502517 Eh
Thermal correction to Energy 0.529449 Eh
Thermal correction to Enthalpy 0.530393 Eh
Thermal correction to Gibbs Free Energy 0.439809 Eh
Sum of electronic and zero-point Energies -1229.402044 Eh
Sum of electronic and thermal Energies -1229.375111 Eh
Sum of electronic and thermal Enthalpies -1229.374167 Eh
Sum of electronic and thermal Free Energies -1229.464751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3163 -2.0349 1.4712 3.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9354 -167.9949 -174.5473 9.4592 -15.4998 -0.2773

Report data Creative Commons License
This HTML file Creative Commons License