GENERAL INFO

Title: 000099767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2
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: -670.594605348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2434 -1.6202 -0.1203 2.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4822 -86.4499 -89.1032 -4.4053 -4.2053 4.8258

JOB |

Energies

Energy Value Units
SCF Done: -670.594641375 Eh
Zero-point correction 0.247625 Eh
Thermal correction to Energy 0.261689 Eh
Thermal correction to Enthalpy 0.262633 Eh
Thermal correction to Gibbs Free Energy 0.203365 Eh
Sum of electronic and zero-point Energies -670.347016 Eh
Sum of electronic and thermal Energies -670.332953 Eh
Sum of electronic and thermal Enthalpies -670.332009 Eh
Sum of electronic and thermal Free Energies -670.391276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2624 1.5978 -0.0359 2.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8949 -86.1257 -89.2396 -4.1960 3.9862 -4.9270

Report data Creative Commons License
This HTML file Creative Commons License