GENERAL INFO

Title: 000117553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89459
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: -1149.46537224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9199 -2.9455 1.7723 3.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7098 -150.3151 -158.9079 -8.4872 4.6701 -1.2334

JOB |

Energies

Energy Value Units
SCF Done: -1149.46525090 Eh
Zero-point correction 0.425921 Eh
Thermal correction to Energy 0.451944 Eh
Thermal correction to Enthalpy 0.452889 Eh
Thermal correction to Gibbs Free Energy 0.364113 Eh
Sum of electronic and zero-point Energies -1149.039330 Eh
Sum of electronic and thermal Energies -1149.013306 Eh
Sum of electronic and thermal Enthalpies -1149.012362 Eh
Sum of electronic and thermal Free Energies -1149.101138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9630 -3.3600 -0.6670 3.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1316 -152.7366 -156.3479 -9.4770 -1.8724 3.9100

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