GENERAL INFO

Title: 000004134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1095.76956094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1869 -3.8214 -0.1457 16.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2205 -124.3719 -127.8394 -24.0604 5.1123 -12.1469

JOB |

Energies

Energy Value Units
SCF Done: -1095.76950291 Eh
Zero-point correction 0.448318 Eh
Thermal correction to Energy 0.474007 Eh
Thermal correction to Enthalpy 0.474951 Eh
Thermal correction to Gibbs Free Energy 0.389568 Eh
Sum of electronic and zero-point Energies -1095.321185 Eh
Sum of electronic and thermal Energies -1095.295496 Eh
Sum of electronic and thermal Enthalpies -1095.294552 Eh
Sum of electronic and thermal Free Energies -1095.379935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8537 -2.2662 -0.5792 15.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5520 -121.3772 -139.0344 4.0430 -0.6114 -3.9627

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