GENERAL INFO

Title: 000004904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4092
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: -905.855084499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2491 -1.1225 0.1634 1.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1591 -123.1663 -129.2472 -2.2291 2.3854 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -905.855079631 Eh
Zero-point correction 0.401499 Eh
Thermal correction to Energy 0.421760 Eh
Thermal correction to Enthalpy 0.422705 Eh
Thermal correction to Gibbs Free Energy 0.350984 Eh
Sum of electronic and zero-point Energies -905.453581 Eh
Sum of electronic and thermal Energies -905.433319 Eh
Sum of electronic and thermal Enthalpies -905.432375 Eh
Sum of electronic and thermal Free Energies -905.504095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 -1.1294 -0.1388 1.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1355 -123.3230 -129.2807 2.5361 2.3276 -0.1777

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