GENERAL INFO

Title: 000129917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -479.105273060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2441 0.3810 1.0893 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5397 -51.8239 -60.1133 3.2578 -5.1622 4.7017

JOB |

Energies

Energy Value Units
SCF Done: -479.105275560 Eh
Zero-point correction 0.198078 Eh
Thermal correction to Energy 0.207207 Eh
Thermal correction to Enthalpy 0.208151 Eh
Thermal correction to Gibbs Free Energy 0.164771 Eh
Sum of electronic and zero-point Energies -478.907198 Eh
Sum of electronic and thermal Energies -478.898069 Eh
Sum of electronic and thermal Enthalpies -478.897125 Eh
Sum of electronic and thermal Free Energies -478.940505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2446 0.5237 1.0269 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7931 -52.4303 -60.3209 4.4355 -5.1151 5.1760

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