GENERAL INFO

Title: 000201701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121646
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: -905.859501424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6032 -1.1594 -0.2998 1.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0580 -125.1420 -131.8517 -8.0383 1.0979 -4.1592

JOB |

Energies

Energy Value Units
SCF Done: -905.859435850 Eh
Zero-point correction 0.400765 Eh
Thermal correction to Energy 0.421295 Eh
Thermal correction to Enthalpy 0.422239 Eh
Thermal correction to Gibbs Free Energy 0.349334 Eh
Sum of electronic and zero-point Energies -905.458671 Eh
Sum of electronic and thermal Energies -905.438141 Eh
Sum of electronic and thermal Enthalpies -905.437197 Eh
Sum of electronic and thermal Free Energies -905.510102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 -1.1036 -0.4651 1.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1844 -123.8787 -132.9831 -8.0660 0.0093 -3.0838

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