GENERAL INFO

Title: 000159187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96570
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: -555.217069890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5261 -0.8390 0.0990 2.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0760 -64.8137 -70.9049 5.6508 1.1964 -1.5839

JOB |

Energies

Energy Value Units
SCF Done: -555.217077053 Eh
Zero-point correction 0.205735 Eh
Thermal correction to Energy 0.218167 Eh
Thermal correction to Enthalpy 0.219111 Eh
Thermal correction to Gibbs Free Energy 0.166688 Eh
Sum of electronic and zero-point Energies -555.011342 Eh
Sum of electronic and thermal Energies -554.998910 Eh
Sum of electronic and thermal Enthalpies -554.997966 Eh
Sum of electronic and thermal Free Energies -555.050389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5285 0.8348 -0.0677 2.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2222 -64.6729 -71.1259 -5.6717 -1.5561 -1.2070

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