GENERAL INFO

Title: 000286597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.410536857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 -1.9665 -0.5492 2.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7318 -84.2534 -89.4757 -0.8202 -1.6944 0.1935

JOB |

Energies

Energy Value Units
SCF Done: -669.410529317 Eh
Zero-point correction 0.224678 Eh
Thermal correction to Energy 0.237933 Eh
Thermal correction to Enthalpy 0.238877 Eh
Thermal correction to Gibbs Free Energy 0.182613 Eh
Sum of electronic and zero-point Energies -669.185852 Eh
Sum of electronic and thermal Energies -669.172597 Eh
Sum of electronic and thermal Enthalpies -669.171653 Eh
Sum of electronic and thermal Free Energies -669.227916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8540 -2.0293 0.1386 2.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9489 -84.2657 -89.2934 1.3772 -1.7576 0.7796

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