GENERAL INFO

Title: 000068640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.58482391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3097 2.7006 -2.4930 20.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8082 -131.7783 -131.7871 11.8846 -6.1926 -4.2712

JOB |

Energies

Energy Value Units
SCF Done: -1094.58485552 Eh
Zero-point correction 0.428171 Eh
Thermal correction to Energy 0.451733 Eh
Thermal correction to Enthalpy 0.452678 Eh
Thermal correction to Gibbs Free Energy 0.373597 Eh
Sum of electronic and zero-point Energies -1094.156685 Eh
Sum of electronic and thermal Energies -1094.133122 Eh
Sum of electronic and thermal Enthalpies -1094.132178 Eh
Sum of electronic and thermal Free Energies -1094.211259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6163 -1.5747 -2.1201 19.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.6436 -132.2379 -132.6184 4.2215 4.7150 3.7847

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