GENERAL INFO

Title: 000143368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.427523441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1508 -0.1476 -0.0013 0.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7265 -81.5539 -91.5164 -7.7617 0.0019 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -669.427549276 Eh
Zero-point correction 0.223745 Eh
Thermal correction to Energy 0.238019 Eh
Thermal correction to Enthalpy 0.238963 Eh
Thermal correction to Gibbs Free Energy 0.180810 Eh
Sum of electronic and zero-point Energies -669.203805 Eh
Sum of electronic and thermal Energies -669.189530 Eh
Sum of electronic and thermal Enthalpies -669.188586 Eh
Sum of electronic and thermal Free Energies -669.246740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 -0.1431 0.0013 0.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3216 -82.0053 -91.5168 7.4918 0.0022 0.0032

Report data Creative Commons License
This HTML file Creative Commons License