GENERAL INFO

Title: 000107304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -443.253372479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0274 1.9797 0.5774 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3153 -58.9492 -61.2206 -6.6694 -1.2447 -0.9268

JOB |

Energies

Energy Value Units
SCF Done: -443.253372221 Eh
Zero-point correction 0.220090 Eh
Thermal correction to Energy 0.230729 Eh
Thermal correction to Enthalpy 0.231673 Eh
Thermal correction to Gibbs Free Energy 0.184238 Eh
Sum of electronic and zero-point Energies -443.033282 Eh
Sum of electronic and thermal Energies -443.022643 Eh
Sum of electronic and thermal Enthalpies -443.021699 Eh
Sum of electronic and thermal Free Energies -443.069134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0259 -1.9860 0.5658 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7603 -59.0987 -61.2135 -6.9394 1.2389 0.9210

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