GENERAL INFO

Title: 000107230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.952166293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1888 3.0930 -0.9236 3.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8260 -62.9571 -55.3651 -8.1662 -2.1629 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -403.952183592 Eh
Zero-point correction 0.186723 Eh
Thermal correction to Energy 0.198044 Eh
Thermal correction to Enthalpy 0.198988 Eh
Thermal correction to Gibbs Free Energy 0.150015 Eh
Sum of electronic and zero-point Energies -403.765460 Eh
Sum of electronic and thermal Energies -403.754140 Eh
Sum of electronic and thermal Enthalpies -403.753196 Eh
Sum of electronic and thermal Free Energies -403.802169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5163 -2.4978 1.9874 3.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6522 -64.4739 -55.4672 7.8355 -0.9582 2.3285

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