GENERAL INFO

Title: 000080994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -517.105789374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7469 -3.0339 0.9355 3.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4423 -69.3691 -67.1078 -2.3262 -3.2885 0.8297

JOB |

Energies

Energy Value Units
SCF Done: -517.105773702 Eh
Zero-point correction 0.197374 Eh
Thermal correction to Energy 0.209854 Eh
Thermal correction to Enthalpy 0.210798 Eh
Thermal correction to Gibbs Free Energy 0.156624 Eh
Sum of electronic and zero-point Energies -516.908400 Eh
Sum of electronic and thermal Energies -516.895920 Eh
Sum of electronic and thermal Enthalpies -516.894976 Eh
Sum of electronic and thermal Free Energies -516.949150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7102 2.8783 1.3599 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5224 -69.4987 -67.3942 -2.8134 2.9837 -1.2774

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