GENERAL INFO

Title: 000108486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85952
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: -905.823360933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7633 -1.4496 -1.1104 1.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9959 -130.1110 -120.6705 0.4004 -1.9113 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -905.823322777 Eh
Zero-point correction 0.400897 Eh
Thermal correction to Energy 0.421398 Eh
Thermal correction to Enthalpy 0.422342 Eh
Thermal correction to Gibbs Free Energy 0.352833 Eh
Sum of electronic and zero-point Energies -905.422426 Eh
Sum of electronic and thermal Energies -905.401925 Eh
Sum of electronic and thermal Enthalpies -905.400981 Eh
Sum of electronic and thermal Free Energies -905.470490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3995 -1.5317 1.1877 1.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1492 -129.8795 -120.8778 -1.2881 -1.8440 0.8498

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