GENERAL INFO

Title: 000041439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -480.245410033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4545 0.9140 -0.1950 1.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7952 -58.6802 -58.9463 1.2619 -7.7710 -7.2923

JOB |

Energies

Energy Value Units
SCF Done: -480.245428534 Eh
Zero-point correction 0.214411 Eh
Thermal correction to Energy 0.227368 Eh
Thermal correction to Enthalpy 0.228312 Eh
Thermal correction to Gibbs Free Energy 0.173943 Eh
Sum of electronic and zero-point Energies -480.031017 Eh
Sum of electronic and thermal Energies -480.018061 Eh
Sum of electronic and thermal Enthalpies -480.017117 Eh
Sum of electronic and thermal Free Energies -480.071485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4460 -0.9244 0.1633 1.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5693 -57.9886 -59.6791 -1.6520 7.9023 -7.1587

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