GENERAL INFO

Title: 000191591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 4
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: -1168.10933674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 -0.8433 -0.7881 1.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1028 -142.4628 -154.3238 8.4589 4.6522 -2.2996

JOB |

Energies

Energy Value Units
SCF Done: -1168.10935000 Eh
Zero-point correction 0.395819 Eh
Thermal correction to Energy 0.418672 Eh
Thermal correction to Enthalpy 0.419617 Eh
Thermal correction to Gibbs Free Energy 0.344248 Eh
Sum of electronic and zero-point Energies -1167.713531 Eh
Sum of electronic and thermal Energies -1167.690678 Eh
Sum of electronic and thermal Enthalpies -1167.689733 Eh
Sum of electronic and thermal Free Energies -1167.765102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 0.8389 -0.7881 1.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9194 -142.6081 -154.4092 8.3147 -4.4647 2.3765

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