GENERAL INFO

Title: 000014390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -905.849865730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.5729 -0.9855 1.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8866 -127.4449 -126.1870 -1.7424 0.0426 -2.2597

JOB |

Energies

Energy Value Units
SCF Done: -905.849895897 Eh
Zero-point correction 0.400615 Eh
Thermal correction to Energy 0.421202 Eh
Thermal correction to Enthalpy 0.422147 Eh
Thermal correction to Gibbs Free Energy 0.350798 Eh
Sum of electronic and zero-point Energies -905.449281 Eh
Sum of electronic and thermal Energies -905.428694 Eh
Sum of electronic and thermal Enthalpies -905.427749 Eh
Sum of electronic and thermal Free Energies -905.499098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0995 0.5026 -1.0259 1.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3133 -127.3466 -125.7982 -1.9933 -0.1992 -2.1441

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