GENERAL INFO

Title: 000202054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.03839788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3665 -0.0886 -0.5469 17.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0287 -139.3255 -143.9628 -7.9187 -13.2579 8.2735

JOB |

Energies

Energy Value Units
SCF Done: -1174.03838313 Eh
Zero-point correction 0.490688 Eh
Thermal correction to Energy 0.516611 Eh
Thermal correction to Enthalpy 0.517555 Eh
Thermal correction to Gibbs Free Energy 0.434282 Eh
Sum of electronic and zero-point Energies -1173.547695 Eh
Sum of electronic and thermal Energies -1173.521773 Eh
Sum of electronic and thermal Enthalpies -1173.520828 Eh
Sum of electronic and thermal Free Energies -1173.604101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6654 0.0446 -1.5017 15.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6051 -134.9956 -147.0072 -10.1783 -15.0148 5.5124

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