GENERAL INFO

Title: 000283246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.052608500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 3.1626 2.5847 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2288 -86.8966 -73.7900 -12.8578 2.0681 -4.0804

JOB |

Energies

Energy Value Units
SCF Done: -592.052619309 Eh
Zero-point correction 0.187504 Eh
Thermal correction to Energy 0.200442 Eh
Thermal correction to Enthalpy 0.201386 Eh
Thermal correction to Gibbs Free Energy 0.147262 Eh
Sum of electronic and zero-point Energies -591.865115 Eh
Sum of electronic and thermal Energies -591.852177 Eh
Sum of electronic and thermal Enthalpies -591.851233 Eh
Sum of electronic and thermal Free Energies -591.905357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0334 -4.0497 -0.5326 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0433 -87.1653 -75.0874 9.7310 -7.2248 4.7979

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