GENERAL INFO

Title: 000027186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -822.221048706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6679 -0.3817 0.0129 2.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2974 -79.6671 -103.1429 -9.9748 -5.1573 1.1723

JOB |

Energies

Energy Value Units
SCF Done: -822.221067346 Eh
Zero-point correction 0.275393 Eh
Thermal correction to Energy 0.292310 Eh
Thermal correction to Enthalpy 0.293254 Eh
Thermal correction to Gibbs Free Energy 0.229567 Eh
Sum of electronic and zero-point Energies -821.945674 Eh
Sum of electronic and thermal Energies -821.928757 Eh
Sum of electronic and thermal Enthalpies -821.927813 Eh
Sum of electronic and thermal Free Energies -821.991500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9699 0.0097 -0.4992 2.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6856 -80.7058 -103.3671 7.8117 3.1887 0.1622

Report data Creative Commons License
This HTML file Creative Commons License