GENERAL INFO

Title: 000013067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10301
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: -669.428081340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -0.1861 -0.1115 1.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3762 -80.9240 -91.5721 -13.1374 -6.8169 -3.2052

JOB |

Energies

Energy Value Units
SCF Done: -669.428079474 Eh
Zero-point correction 0.224499 Eh
Thermal correction to Energy 0.237460 Eh
Thermal correction to Enthalpy 0.238404 Eh
Thermal correction to Gibbs Free Energy 0.183840 Eh
Sum of electronic and zero-point Energies -669.203580 Eh
Sum of electronic and thermal Energies -669.190620 Eh
Sum of electronic and thermal Enthalpies -669.189676 Eh
Sum of electronic and thermal Free Energies -669.244239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2567 0.1608 0.0332 1.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9897 -80.5023 -90.5371 13.5026 7.4043 -2.6754

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