GENERAL INFO

Title: 000265442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.182355283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3013 -1.0735 0.0503 2.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8551 -74.0493 -70.9475 -8.7958 7.3032 -2.0431

JOB |

Energies

Energy Value Units
SCF Done: -629.182366284 Eh
Zero-point correction 0.187730 Eh
Thermal correction to Energy 0.200679 Eh
Thermal correction to Enthalpy 0.201623 Eh
Thermal correction to Gibbs Free Energy 0.147294 Eh
Sum of electronic and zero-point Energies -628.994637 Eh
Sum of electronic and thermal Energies -628.981687 Eh
Sum of electronic and thermal Enthalpies -628.980743 Eh
Sum of electronic and thermal Free Energies -629.035073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3495 -0.7418 -0.6154 2.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0134 -71.5175 -74.4497 -11.4647 -0.3607 -2.1390

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