GENERAL INFO

Title: 000266961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.027727998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3624 0.6679 2.5514 2.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5411 -65.1618 -73.3183 -3.7630 3.1309 1.6048

JOB |

Energies

Energy Value Units
SCF Done: -554.027723136 Eh
Zero-point correction 0.186361 Eh
Thermal correction to Energy 0.196877 Eh
Thermal correction to Enthalpy 0.197821 Eh
Thermal correction to Gibbs Free Energy 0.148917 Eh
Sum of electronic and zero-point Energies -553.841362 Eh
Sum of electronic and thermal Energies -553.830846 Eh
Sum of electronic and thermal Enthalpies -553.829902 Eh
Sum of electronic and thermal Free Energies -553.878806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2983 1.2093 2.3523 2.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9004 -64.3542 -72.4887 -3.1410 4.1749 -1.0055

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