GENERAL INFO

Title: 000271746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2
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: -631.339062789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5538 -1.6139 -1.3560 2.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8747 -82.0018 -80.7375 0.8135 -2.0106 3.4359

JOB |

Energies

Energy Value Units
SCF Done: -631.339020544 Eh
Zero-point correction 0.218904 Eh
Thermal correction to Energy 0.231878 Eh
Thermal correction to Enthalpy 0.232822 Eh
Thermal correction to Gibbs Free Energy 0.177609 Eh
Sum of electronic and zero-point Energies -631.120116 Eh
Sum of electronic and thermal Energies -631.107142 Eh
Sum of electronic and thermal Enthalpies -631.106198 Eh
Sum of electronic and thermal Free Energies -631.161411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5597 -1.8978 0.9138 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9940 -78.5792 -84.4784 -0.8947 -1.3623 -1.7427

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