GENERAL INFO

Title: 000090201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57511
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: -480.322668962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1489 1.6395 -0.1106 1.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2082 -65.8425 -64.2197 -2.3075 0.2694 1.1972

JOB |

Energies

Energy Value Units
SCF Done: -480.322682541 Eh
Zero-point correction 0.215257 Eh
Thermal correction to Energy 0.227868 Eh
Thermal correction to Enthalpy 0.228812 Eh
Thermal correction to Gibbs Free Energy 0.174995 Eh
Sum of electronic and zero-point Energies -480.107426 Eh
Sum of electronic and thermal Energies -480.094814 Eh
Sum of electronic and thermal Enthalpies -480.093870 Eh
Sum of electronic and thermal Free Energies -480.147687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1514 -1.6398 0.1034 1.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2417 -66.2205 -63.9487 -2.4733 0.0466 -0.8627

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