GENERAL INFO

Title: 000134863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -901.540120035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1008 -0.6623 2.6955 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5794 -110.8758 -127.9754 -3.2219 6.6920 -5.1368

JOB |

Energies

Energy Value Units
SCF Done: -901.540065318 Eh
Zero-point correction 0.337561 Eh
Thermal correction to Energy 0.357928 Eh
Thermal correction to Enthalpy 0.358872 Eh
Thermal correction to Gibbs Free Energy 0.287810 Eh
Sum of electronic and zero-point Energies -901.202504 Eh
Sum of electronic and thermal Energies -901.182137 Eh
Sum of electronic and thermal Enthalpies -901.181193 Eh
Sum of electronic and thermal Free Energies -901.252256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0418 -0.0434 2.7973 2.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5997 -113.9577 -125.6437 -1.8332 5.6592 -8.3068

Report data Creative Commons License
This HTML file Creative Commons License