GENERAL INFO

Title: 000290549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182545
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: -667.239130423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 -1.6545 -2.8740 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2943 -77.7375 -84.0176 9.9841 12.7808 -4.0844

JOB |

Energies

Energy Value Units
SCF Done: -667.239118840 Eh
Zero-point correction 0.194441 Eh
Thermal correction to Energy 0.207501 Eh
Thermal correction to Enthalpy 0.208446 Eh
Thermal correction to Gibbs Free Energy 0.152376 Eh
Sum of electronic and zero-point Energies -667.044677 Eh
Sum of electronic and thermal Energies -667.031617 Eh
Sum of electronic and thermal Enthalpies -667.030673 Eh
Sum of electronic and thermal Free Energies -667.086743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4864 0.7110 -3.1675 3.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6358 -75.8811 -84.6075 5.7439 -15.1367 1.2749

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