GENERAL INFO

Title: 000035834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.202200078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4151 0.2999 0.0002 0.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4910 -78.2529 -68.6310 9.7489 0.0100 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -555.202209546 Eh
Zero-point correction 0.208097 Eh
Thermal correction to Energy 0.219340 Eh
Thermal correction to Enthalpy 0.220284 Eh
Thermal correction to Gibbs Free Energy 0.170525 Eh
Sum of electronic and zero-point Energies -554.994113 Eh
Sum of electronic and thermal Energies -554.982870 Eh
Sum of electronic and thermal Enthalpies -554.981926 Eh
Sum of electronic and thermal Free Energies -555.031684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4084 -0.3089 0.0000 0.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0550 -78.6891 -68.6310 -9.3727 -0.0001 0.0001

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