GENERAL INFO

Title: 000241005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148224
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: -592.116061633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2090 5.8737 -1.3148 6.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6875 -78.1519 -75.7788 16.2146 -3.6247 5.2334

JOB |

Energies

Energy Value Units
SCF Done: -592.116062547 Eh
Zero-point correction 0.192615 Eh
Thermal correction to Energy 0.203585 Eh
Thermal correction to Enthalpy 0.204529 Eh
Thermal correction to Gibbs Free Energy 0.154348 Eh
Sum of electronic and zero-point Energies -591.923448 Eh
Sum of electronic and thermal Energies -591.912478 Eh
Sum of electronic and thermal Enthalpies -591.911534 Eh
Sum of electronic and thermal Free Energies -591.961714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1258 5.8287 1.5650 6.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9837 -78.4214 -76.3309 -15.3129 -4.0527 -5.6159

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