GENERAL INFO

Title: 000207089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 N 1 O 3
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: -1249.22618051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1950 -2.6124 -1.5637 14.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1800 -137.0946 -158.5713 -4.0247 -4.7831 7.6590

JOB |

Energies

Energy Value Units
SCF Done: -1249.22616505 Eh
Zero-point correction 0.499624 Eh
Thermal correction to Energy 0.525423 Eh
Thermal correction to Enthalpy 0.526367 Eh
Thermal correction to Gibbs Free Energy 0.442538 Eh
Sum of electronic and zero-point Energies -1248.726542 Eh
Sum of electronic and thermal Energies -1248.700742 Eh
Sum of electronic and thermal Enthalpies -1248.699798 Eh
Sum of electronic and thermal Free Energies -1248.783627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5943 -3.1465 0.1151 12.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8979 -135.1140 -160.6299 5.2654 1.6456 -3.4457

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