GENERAL INFO

Title: 000012985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 1
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: -365.951539731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5173 3.6704 0.2598 3.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7788 -51.4905 -50.7998 5.6508 0.3481 -0.2056

JOB |

Energies

Energy Value Units
SCF Done: -365.951552621 Eh
Zero-point correction 0.182762 Eh
Thermal correction to Energy 0.193070 Eh
Thermal correction to Enthalpy 0.194015 Eh
Thermal correction to Gibbs Free Energy 0.148007 Eh
Sum of electronic and zero-point Energies -365.768791 Eh
Sum of electronic and thermal Energies -365.758482 Eh
Sum of electronic and thermal Enthalpies -365.757538 Eh
Sum of electronic and thermal Free Energies -365.803546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3344 3.7493 0.0021 3.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3387 -52.2321 -50.7763 5.6849 0.0011 0.0051

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