GENERAL INFO

Title: 000263763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167441
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: -476.768399342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3291 2.0614 -0.0002 3.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3493 -61.8085 -58.1009 -10.1788 -0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -476.768391239 Eh
Zero-point correction 0.148925 Eh
Thermal correction to Energy 0.158201 Eh
Thermal correction to Enthalpy 0.159145 Eh
Thermal correction to Gibbs Free Energy 0.114533 Eh
Sum of electronic and zero-point Energies -476.619466 Eh
Sum of electronic and thermal Energies -476.610190 Eh
Sum of electronic and thermal Enthalpies -476.609246 Eh
Sum of electronic and thermal Free Energies -476.653858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3932 -1.9541 0.0002 3.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1001 -62.5245 -58.1008 10.0677 0.0003 -0.0011

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