GENERAL INFO

Title: 000216088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126944
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: -554.034024989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6810 -2.5657 0.2842 3.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2925 -67.3946 -70.9014 5.7390 2.9522 4.5306

JOB |

Energies

Energy Value Units
SCF Done: -554.034048561 Eh
Zero-point correction 0.184672 Eh
Thermal correction to Energy 0.195648 Eh
Thermal correction to Enthalpy 0.196593 Eh
Thermal correction to Gibbs Free Energy 0.148827 Eh
Sum of electronic and zero-point Energies -553.849376 Eh
Sum of electronic and thermal Energies -553.838400 Eh
Sum of electronic and thermal Enthalpies -553.837456 Eh
Sum of electronic and thermal Free Energies -553.885222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7957 2.4978 -0.1574 3.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6858 -66.8477 -71.1131 -6.1155 -2.6735 4.1602

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