GENERAL INFO

Title: 000118412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -441.053140515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7707 2.1504 0.5153 2.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1298 -60.2929 -54.6432 2.6112 1.1869 -1.0617

JOB |

Energies

Energy Value Units
SCF Done: -441.053135436 Eh
Zero-point correction 0.186634 Eh
Thermal correction to Energy 0.198065 Eh
Thermal correction to Enthalpy 0.199009 Eh
Thermal correction to Gibbs Free Energy 0.148439 Eh
Sum of electronic and zero-point Energies -440.866502 Eh
Sum of electronic and thermal Energies -440.855070 Eh
Sum of electronic and thermal Enthalpies -440.854126 Eh
Sum of electronic and thermal Free Energies -440.904697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7886 -1.7618 1.3262 2.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1910 -58.4597 -56.7798 2.3993 -1.9350 2.9985

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