GENERAL INFO

Title: 000029761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 3
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: -1057.30241046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6619 1.5202 2.4920 2.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8680 -133.2087 -139.4391 -1.6930 10.7958 1.6133

JOB |

Energies

Energy Value Units
SCF Done: -1057.30236787 Eh
Zero-point correction 0.428471 Eh
Thermal correction to Energy 0.452990 Eh
Thermal correction to Enthalpy 0.453935 Eh
Thermal correction to Gibbs Free Energy 0.367671 Eh
Sum of electronic and zero-point Energies -1056.873897 Eh
Sum of electronic and thermal Energies -1056.849377 Eh
Sum of electronic and thermal Enthalpies -1056.848433 Eh
Sum of electronic and thermal Free Energies -1056.934697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6249 -1.8754 2.2481 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1494 -132.7236 -140.0975 -0.6311 -10.4113 -0.6912

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