GENERAL INFO

Title: 000041265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1108.25006598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 0.8448 2.4879 2.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2394 -106.7997 -138.8942 -7.5046 -8.8874 -6.7656

JOB |

Energies

Energy Value Units
SCF Done: -1108.25003054 Eh
Zero-point correction 0.371793 Eh
Thermal correction to Energy 0.394383 Eh
Thermal correction to Enthalpy 0.395327 Eh
Thermal correction to Gibbs Free Energy 0.320559 Eh
Sum of electronic and zero-point Energies -1107.878237 Eh
Sum of electronic and thermal Energies -1107.855647 Eh
Sum of electronic and thermal Enthalpies -1107.854703 Eh
Sum of electronic and thermal Free Energies -1107.929472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7912 0.9880 -2.5505 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0400 -105.1523 -139.6665 7.8881 -9.1677 4.3987

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