GENERAL INFO

Title: 000058821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38121
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: -1056.08152235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6160 0.4833 -3.0754 4.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2588 -126.6548 -141.4964 -3.7608 1.9540 2.3397

JOB |

Energies

Energy Value Units
SCF Done: -1056.08149390 Eh
Zero-point correction 0.407168 Eh
Thermal correction to Energy 0.429902 Eh
Thermal correction to Enthalpy 0.430846 Eh
Thermal correction to Gibbs Free Energy 0.352191 Eh
Sum of electronic and zero-point Energies -1055.674326 Eh
Sum of electronic and thermal Energies -1055.651592 Eh
Sum of electronic and thermal Enthalpies -1055.650648 Eh
Sum of electronic and thermal Free Energies -1055.729303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7365 0.2342 -2.9990 4.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5619 -126.7433 -141.8374 -4.8048 2.4778 0.6091

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