GENERAL INFO

Title: 000072824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 2
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: -517.225049935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4904 0.0000 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3752 -63.4384 -64.4039 0.0004 -3.3506 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -517.225066506 Eh
Zero-point correction 0.199685 Eh
Thermal correction to Energy 0.211328 Eh
Thermal correction to Enthalpy 0.212272 Eh
Thermal correction to Gibbs Free Energy 0.163680 Eh
Sum of electronic and zero-point Energies -517.025381 Eh
Sum of electronic and thermal Energies -517.013739 Eh
Sum of electronic and thermal Enthalpies -517.012795 Eh
Sum of electronic and thermal Free Energies -517.061386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4904 0.0000 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2595 -63.7915 -64.5193 0.0003 3.6457 -0.0001

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