GENERAL INFO

Title: 000011400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.067607251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8234 0.8409 0.0001 2.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2779 -69.5084 -74.4858 -6.0122 0.0036 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -554.067612542 Eh
Zero-point correction 0.184018 Eh
Thermal correction to Energy 0.195134 Eh
Thermal correction to Enthalpy 0.196078 Eh
Thermal correction to Gibbs Free Energy 0.147116 Eh
Sum of electronic and zero-point Energies -553.883595 Eh
Sum of electronic and thermal Energies -553.872479 Eh
Sum of electronic and thermal Enthalpies -553.871535 Eh
Sum of electronic and thermal Free Energies -553.920496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8051 0.8796 -0.0005 2.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6441 -69.7563 -74.4859 5.3573 0.0024 0.0013

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