GENERAL INFO

Title: 000000725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2363
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: -480.266418132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0919 2.4792 -7.4113 15.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0782 -60.0901 -74.1889 6.7549 -13.2385 4.4265

JOB |

Energies

Energy Value Units
SCF Done: -480.266422497 Eh
Zero-point correction 0.217423 Eh
Thermal correction to Energy 0.228888 Eh
Thermal correction to Enthalpy 0.229832 Eh
Thermal correction to Gibbs Free Energy 0.180502 Eh
Sum of electronic and zero-point Energies -480.049000 Eh
Sum of electronic and thermal Energies -480.037534 Eh
Sum of electronic and thermal Enthalpies -480.036590 Eh
Sum of electronic and thermal Free Energies -480.085920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7625 3.7762 -0.5396 15.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0988 -63.5243 -57.8227 10.6488 1.6274 1.4362

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