GENERAL INFO

Title: 000174511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.131257591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3088 0.2499 0.0642 1.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7210 -56.4424 -57.5466 -0.5775 -2.0331 1.3434

JOB |

Energies

Energy Value Units
SCF Done: -405.131258719 Eh
Zero-point correction 0.210802 Eh
Thermal correction to Energy 0.222497 Eh
Thermal correction to Enthalpy 0.223442 Eh
Thermal correction to Gibbs Free Energy 0.172753 Eh
Sum of electronic and zero-point Energies -404.920457 Eh
Sum of electronic and thermal Energies -404.908761 Eh
Sum of electronic and thermal Enthalpies -404.907817 Eh
Sum of electronic and thermal Free Energies -404.958506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3076 -0.2530 0.0764 1.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4436 -56.4928 -57.5242 -0.4978 2.0178 -1.3485

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