GENERAL INFO

Title: 000121694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 1
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: -402.782775853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2213 -1.4763 -0.0388 1.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8088 -54.3847 -54.8390 -3.7337 1.1508 -0.6848

JOB |

Energies

Energy Value Units
SCF Done: -402.782784624 Eh
Zero-point correction 0.166448 Eh
Thermal correction to Energy 0.176588 Eh
Thermal correction to Enthalpy 0.177532 Eh
Thermal correction to Gibbs Free Energy 0.130783 Eh
Sum of electronic and zero-point Energies -402.616337 Eh
Sum of electronic and thermal Energies -402.606197 Eh
Sum of electronic and thermal Enthalpies -402.605253 Eh
Sum of electronic and thermal Free Energies -402.652002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1795 1.4649 0.2269 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0309 -54.1379 -55.0320 3.9347 -0.6108 -0.6555

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