GENERAL INFO

Title: 000023885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17917
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: -480.307223257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2909 -4.5607 -2.7813 5.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4108 -66.1721 -64.2489 3.2276 -2.8562 -6.7612

JOB |

Energies

Energy Value Units
SCF Done: -480.307238125 Eh
Zero-point correction 0.215580 Eh
Thermal correction to Energy 0.228205 Eh
Thermal correction to Enthalpy 0.229150 Eh
Thermal correction to Gibbs Free Energy 0.175221 Eh
Sum of electronic and zero-point Energies -480.091658 Eh
Sum of electronic and thermal Energies -480.079033 Eh
Sum of electronic and thermal Enthalpies -480.078089 Eh
Sum of electronic and thermal Free Energies -480.132017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6355 4.5712 -0.8826 5.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6716 -68.9349 -60.1289 -5.6443 4.9948 2.0449

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