GENERAL INFO

Title: 000143347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 1
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: -633.458141232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 -3.8058 1.7567 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3284 -94.5356 -88.2290 -2.3541 -5.0058 -1.8928

JOB |

Energies

Energy Value Units
SCF Done: -633.458192371 Eh
Zero-point correction 0.246718 Eh
Thermal correction to Energy 0.260511 Eh
Thermal correction to Enthalpy 0.261455 Eh
Thermal correction to Gibbs Free Energy 0.205345 Eh
Sum of electronic and zero-point Energies -633.211474 Eh
Sum of electronic and thermal Energies -633.197682 Eh
Sum of electronic and thermal Enthalpies -633.196737 Eh
Sum of electronic and thermal Free Energies -633.252847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -4.0167 1.2025 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3470 -94.0578 -88.8322 -2.4101 -4.9884 -2.7834

Report data Creative Commons License
This HTML file Creative Commons License