GENERAL INFO

Title: 000288822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.457830615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3023 3.7742 2.2315 4.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4980 -129.0903 -123.5074 1.3608 5.0989 -6.4627

JOB |

Energies

Energy Value Units
SCF Done: -976.457836160 Eh
Zero-point correction 0.328350 Eh
Thermal correction to Energy 0.349482 Eh
Thermal correction to Enthalpy 0.350426 Eh
Thermal correction to Gibbs Free Energy 0.274006 Eh
Sum of electronic and zero-point Energies -976.129486 Eh
Sum of electronic and thermal Energies -976.108354 Eh
Sum of electronic and thermal Enthalpies -976.107410 Eh
Sum of electronic and thermal Free Energies -976.183830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4023 -3.6614 2.3129 4.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9512 -127.8314 -124.8069 1.1558 -4.5519 6.7730

Report data Creative Commons License
This HTML file Creative Commons License