GENERAL INFO

Title: 000132697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.51233984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1179 0.6672 0.7357 2.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2691 -153.0574 -153.4885 0.9586 -1.1468 0.6086

JOB |

Energies

Energy Value Units
SCF Done: -1149.51241303 Eh
Zero-point correction 0.432280 Eh
Thermal correction to Energy 0.456346 Eh
Thermal correction to Enthalpy 0.457291 Eh
Thermal correction to Gibbs Free Energy 0.376755 Eh
Sum of electronic and zero-point Energies -1149.080133 Eh
Sum of electronic and thermal Energies -1149.056067 Eh
Sum of electronic and thermal Enthalpies -1149.055122 Eh
Sum of electronic and thermal Free Energies -1149.135658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1471 0.7826 0.5008 2.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6003 -152.4751 -153.9523 1.8059 -1.5027 0.1572

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