GENERAL INFO

Title: 000156457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1281.87139446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0520 -2.7183 -5.3528 6.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8490 -174.3604 -171.2515 -8.5383 -0.3122 -6.9569

JOB |

Energies

Energy Value Units
SCF Done: -1281.87129812 Eh
Zero-point correction 0.464895 Eh
Thermal correction to Energy 0.493274 Eh
Thermal correction to Enthalpy 0.494218 Eh
Thermal correction to Gibbs Free Energy 0.400501 Eh
Sum of electronic and zero-point Energies -1281.406403 Eh
Sum of electronic and thermal Energies -1281.378024 Eh
Sum of electronic and thermal Enthalpies -1281.377080 Eh
Sum of electronic and thermal Free Energies -1281.470797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1331 -3.7875 4.6215 6.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8183 -178.2535 -170.6789 7.0616 2.2162 3.4961

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