GENERAL INFO

Title: 000281634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191796
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: -592.123851553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 -0.4638 0.5706 0.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1782 -75.2692 -75.5169 -2.6776 0.6788 -1.1788

JOB |

Energies

Energy Value Units
SCF Done: -592.123857712 Eh
Zero-point correction 0.192067 Eh
Thermal correction to Energy 0.203226 Eh
Thermal correction to Enthalpy 0.204171 Eh
Thermal correction to Gibbs Free Energy 0.154533 Eh
Sum of electronic and zero-point Energies -591.931790 Eh
Sum of electronic and thermal Energies -591.920631 Eh
Sum of electronic and thermal Enthalpies -591.919687 Eh
Sum of electronic and thermal Free Energies -591.969325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1768 -0.4980 -0.5393 0.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5483 -74.8489 -75.6611 3.4008 -0.0389 0.9775

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