GENERAL INFO

Title: 000022751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17950
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: -669.442628177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7443 -3.3804 -0.5491 3.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0555 -79.0402 -89.5802 -0.6448 -2.2671 -3.0199

JOB |

Energies

Energy Value Units
SCF Done: -669.442630269 Eh
Zero-point correction 0.223963 Eh
Thermal correction to Energy 0.238014 Eh
Thermal correction to Enthalpy 0.238958 Eh
Thermal correction to Gibbs Free Energy 0.182737 Eh
Sum of electronic and zero-point Energies -669.218668 Eh
Sum of electronic and thermal Energies -669.204616 Eh
Sum of electronic and thermal Enthalpies -669.203672 Eh
Sum of electronic and thermal Free Energies -669.259893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8178 -3.3744 0.4770 3.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8791 -78.8361 -89.5000 0.3022 -2.1485 3.2385

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