GENERAL INFO

Title: 000058877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1056.08470375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7638 1.7264 -2.2827 4.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9372 -126.8015 -142.4855 4.1439 -6.9790 -4.7369

JOB |

Energies

Energy Value Units
SCF Done: -1056.08452423 Eh
Zero-point correction 0.405999 Eh
Thermal correction to Energy 0.429093 Eh
Thermal correction to Enthalpy 0.430037 Eh
Thermal correction to Gibbs Free Energy 0.350519 Eh
Sum of electronic and zero-point Energies -1055.678525 Eh
Sum of electronic and thermal Energies -1055.655431 Eh
Sum of electronic and thermal Enthalpies -1055.654487 Eh
Sum of electronic and thermal Free Energies -1055.734005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5833 -2.0680 -2.2880 4.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7837 -127.5032 -143.1649 5.4695 7.2456 3.3401

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