GENERAL INFO

Title: 000236114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.860057010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 0.0598 -1.9118 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7661 -49.1210 -47.3533 -0.1521 -0.9234 -0.1423

JOB |

Energies

Energy Value Units
SCF Done: -365.860037035 Eh
Zero-point correction 0.182746 Eh
Thermal correction to Energy 0.192344 Eh
Thermal correction to Enthalpy 0.193289 Eh
Thermal correction to Gibbs Free Energy 0.148923 Eh
Sum of electronic and zero-point Energies -365.677291 Eh
Sum of electronic and thermal Energies -365.667693 Eh
Sum of electronic and thermal Enthalpies -365.666749 Eh
Sum of electronic and thermal Free Energies -365.711114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1664 -0.1218 -1.8537 2.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3706 -49.1125 -47.5154 -0.1216 1.2327 0.1612

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