GENERAL INFO

Title: 000062504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.21074491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2855 1.5532 0.0568 3.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8841 -147.9285 -136.4652 -4.7914 -3.1615 -2.7039

JOB |

Energies

Energy Value Units
SCF Done: -1094.21063059 Eh
Zero-point correction 0.413744 Eh
Thermal correction to Energy 0.436474 Eh
Thermal correction to Enthalpy 0.437419 Eh
Thermal correction to Gibbs Free Energy 0.359413 Eh
Sum of electronic and zero-point Energies -1093.796887 Eh
Sum of electronic and thermal Energies -1093.774156 Eh
Sum of electronic and thermal Enthalpies -1093.773212 Eh
Sum of electronic and thermal Free Energies -1093.851217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3153 0.9212 -1.1729 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5942 -138.1615 -146.5223 -0.1654 -5.5332 4.7375

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