GENERAL INFO

Title: 000010528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.998114733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 -0.4610 2.0865 2.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3344 -129.8526 -132.7779 7.5856 1.5478 1.5075

JOB |

Energies

Energy Value Units
SCF Done: -980.998033774 Eh
Zero-point correction 0.402108 Eh
Thermal correction to Energy 0.425176 Eh
Thermal correction to Enthalpy 0.426120 Eh
Thermal correction to Gibbs Free Energy 0.347729 Eh
Sum of electronic and zero-point Energies -980.595925 Eh
Sum of electronic and thermal Energies -980.572857 Eh
Sum of electronic and thermal Enthalpies -980.571913 Eh
Sum of electronic and thermal Free Energies -980.650305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0328 0.1226 -2.2598 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8030 -134.1373 -133.6319 -6.2023 -0.7460 -1.2198

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