GENERAL INFO

Title: 000151397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 3
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: -629.186513774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -0.8153 -2.9666 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3641 -71.4436 -76.6755 -1.3706 -8.5443 0.5304

JOB |

Energies

Energy Value Units
SCF Done: -629.186495359 Eh
Zero-point correction 0.187528 Eh
Thermal correction to Energy 0.200445 Eh
Thermal correction to Enthalpy 0.201389 Eh
Thermal correction to Gibbs Free Energy 0.147399 Eh
Sum of electronic and zero-point Energies -628.998968 Eh
Sum of electronic and thermal Energies -628.986050 Eh
Sum of electronic and thermal Enthalpies -628.985106 Eh
Sum of electronic and thermal Free Energies -629.039097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1007 -0.7619 -2.9889 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4953 -71.3669 -77.5984 -1.1507 -7.7012 0.7829

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