GENERAL INFO

Title: 000225677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.227851249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1701 3.6596 -0.1898 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3005 -89.0649 -80.7637 10.2550 -6.3003 5.2267

JOB |

Energies

Energy Value Units
SCF Done: -667.227855253 Eh
Zero-point correction 0.191845 Eh
Thermal correction to Energy 0.205637 Eh
Thermal correction to Enthalpy 0.206581 Eh
Thermal correction to Gibbs Free Energy 0.147982 Eh
Sum of electronic and zero-point Energies -667.036010 Eh
Sum of electronic and thermal Energies -667.022218 Eh
Sum of electronic and thermal Enthalpies -667.021274 Eh
Sum of electronic and thermal Free Energies -667.079874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1639 -2.3115 2.8438 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2990 -89.0316 -82.2484 10.5167 -4.1011 6.1085

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