GENERAL INFO

Title: 000260915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.702848474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0184 -1.5305 2.4265 3.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8351 -65.2228 -59.2840 18.4019 -5.3894 0.2124

JOB |

Energies

Energy Value Units
SCF Done: -476.702837519 Eh
Zero-point correction 0.146782 Eh
Thermal correction to Energy 0.158023 Eh
Thermal correction to Enthalpy 0.158967 Eh
Thermal correction to Gibbs Free Energy 0.108038 Eh
Sum of electronic and zero-point Energies -476.556056 Eh
Sum of electronic and thermal Energies -476.544814 Eh
Sum of electronic and thermal Enthalpies -476.543870 Eh
Sum of electronic and thermal Free Energies -476.594799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9288 -1.5972 2.4563 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4408 -66.8946 -59.5047 17.8178 -5.6745 0.7667

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