GENERAL INFO

Title: 000121395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92501
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: -477.917286877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 -4.4983 -1.8888 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3249 -67.9111 -57.6072 -1.9623 5.0570 -4.6227

JOB |

Energies

Energy Value Units
SCF Done: -477.917297305 Eh
Zero-point correction 0.168088 Eh
Thermal correction to Energy 0.180205 Eh
Thermal correction to Enthalpy 0.181150 Eh
Thermal correction to Gibbs Free Energy 0.130006 Eh
Sum of electronic and zero-point Energies -477.749209 Eh
Sum of electronic and thermal Energies -477.737092 Eh
Sum of electronic and thermal Enthalpies -477.736148 Eh
Sum of electronic and thermal Free Energies -477.787291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 3.7630 3.1044 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5496 -65.2916 -61.8775 3.3577 -4.2344 -6.7609

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