GENERAL INFO

Title: 000134696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1096.97663746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1917 -0.4051 -3.3702 15.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9930 -126.1095 -135.7601 5.4547 4.9015 0.6186

JOB |

Energies

Energy Value Units
SCF Done: -1096.97642102 Eh
Zero-point correction 0.474199 Eh
Thermal correction to Energy 0.498297 Eh
Thermal correction to Enthalpy 0.499242 Eh
Thermal correction to Gibbs Free Energy 0.417713 Eh
Sum of electronic and zero-point Energies -1096.502222 Eh
Sum of electronic and thermal Energies -1096.478124 Eh
Sum of electronic and thermal Enthalpies -1096.477179 Eh
Sum of electronic and thermal Free Energies -1096.558708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8399 -0.4517 -3.4252 15.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4207 -126.7418 -135.8258 2.4156 -4.8429 -0.0993

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