GENERAL INFO

Title: 000265441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166614
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: -629.182258604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0865 -1.3593 -1.0512 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7954 -77.7826 -72.1800 -3.4497 -3.3643 1.5671

JOB |

Energies

Energy Value Units
SCF Done: -629.182239043 Eh
Zero-point correction 0.187604 Eh
Thermal correction to Energy 0.200590 Eh
Thermal correction to Enthalpy 0.201534 Eh
Thermal correction to Gibbs Free Energy 0.146862 Eh
Sum of electronic and zero-point Energies -628.994635 Eh
Sum of electronic and thermal Energies -628.981649 Eh
Sum of electronic and thermal Enthalpies -628.980705 Eh
Sum of electronic and thermal Free Energies -629.035377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9736 1.8246 -0.5546 3.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4059 -76.6279 -73.8413 -3.7296 2.1579 -2.8253

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