GENERAL INFO

Title: 000085736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -477.918179045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3686 0.3595 -2.7916 6.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1863 -57.8341 -61.2219 -1.1778 7.8243 0.7813

JOB |

Energies

Energy Value Units
SCF Done: -477.918155353 Eh
Zero-point correction 0.169029 Eh
Thermal correction to Energy 0.180947 Eh
Thermal correction to Enthalpy 0.181892 Eh
Thermal correction to Gibbs Free Energy 0.129071 Eh
Sum of electronic and zero-point Energies -477.749127 Eh
Sum of electronic and thermal Energies -477.737208 Eh
Sum of electronic and thermal Enthalpies -477.736264 Eh
Sum of electronic and thermal Free Energies -477.789084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4200 -0.8543 -2.5763 6.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5132 -58.2430 -60.7777 -3.1516 -7.8035 -1.5497

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