GENERAL INFO

Title: 000112023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94301
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: -480.303320416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3717 -1.1532 -1.5065 1.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4791 -61.4799 -66.0311 -0.8649 -3.9612 -0.1036

JOB |

Energies

Energy Value Units
SCF Done: -480.303345501 Eh
Zero-point correction 0.214573 Eh
Thermal correction to Energy 0.227582 Eh
Thermal correction to Enthalpy 0.228527 Eh
Thermal correction to Gibbs Free Energy 0.173255 Eh
Sum of electronic and zero-point Energies -480.088772 Eh
Sum of electronic and thermal Energies -480.075763 Eh
Sum of electronic and thermal Enthalpies -480.074819 Eh
Sum of electronic and thermal Free Energies -480.130090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 -1.8993 0.2088 1.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2994 -64.4488 -63.4543 3.0939 -2.1901 2.1378

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