GENERAL INFO

Title: 000078796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49866
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: -517.154508182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1799 -2.8154 -0.0542 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7480 -67.4755 -64.5588 -9.0316 -0.5402 -0.5691

JOB |

Energies

Energy Value Units
SCF Done: -517.154578440 Eh
Zero-point correction 0.200952 Eh
Thermal correction to Energy 0.212122 Eh
Thermal correction to Enthalpy 0.213066 Eh
Thermal correction to Gibbs Free Energy 0.163882 Eh
Sum of electronic and zero-point Energies -516.953626 Eh
Sum of electronic and thermal Energies -516.942456 Eh
Sum of electronic and thermal Enthalpies -516.941512 Eh
Sum of electronic and thermal Free Energies -516.990697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1251 -2.7003 0.8088 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4066 -67.4984 -65.1966 -8.7742 3.0118 1.5417

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