GENERAL INFO

Title: 000200480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.64207456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7567 0.1084 -0.0618 5.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1952 -124.3892 -129.9409 14.0262 0.8622 5.2381

JOB |

Energies

Energy Value Units
SCF Done: -1015.64209141 Eh
Zero-point correction 0.356315 Eh
Thermal correction to Energy 0.377707 Eh
Thermal correction to Enthalpy 0.378651 Eh
Thermal correction to Gibbs Free Energy 0.306407 Eh
Sum of electronic and zero-point Energies -1015.285777 Eh
Sum of electronic and thermal Energies -1015.264385 Eh
Sum of electronic and thermal Enthalpies -1015.263440 Eh
Sum of electronic and thermal Free Energies -1015.335684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6401 1.1565 -0.0592 5.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7928 -130.5106 -130.1197 19.5917 1.5757 4.9250

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