GENERAL INFO

Title: 000290807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182363
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: -365.952320647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5494 -3.7224 -0.7487 3.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2410 -53.0439 -49.1716 -8.6181 0.8680 -1.5167

JOB |

Energies

Energy Value Units
SCF Done: -365.952313648 Eh
Zero-point correction 0.184318 Eh
Thermal correction to Energy 0.194416 Eh
Thermal correction to Enthalpy 0.195360 Eh
Thermal correction to Gibbs Free Energy 0.147828 Eh
Sum of electronic and zero-point Energies -365.767995 Eh
Sum of electronic and thermal Energies -365.757898 Eh
Sum of electronic and thermal Enthalpies -365.756954 Eh
Sum of electronic and thermal Free Energies -365.804485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5141 3.7174 0.7972 3.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4716 -52.9633 -49.2476 8.8491 -0.7475 -1.9374

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