GENERAL INFO

Title: 000230545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.342396313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1046 -1.8786 -4.0486 4.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6072 -63.8554 -64.0662 -3.4394 -4.9878 1.3270

JOB |

Energies

Energy Value Units
SCF Done: -480.342417523 Eh
Zero-point correction 0.215686 Eh
Thermal correction to Energy 0.227931 Eh
Thermal correction to Enthalpy 0.228876 Eh
Thermal correction to Gibbs Free Energy 0.178411 Eh
Sum of electronic and zero-point Energies -480.126732 Eh
Sum of electronic and thermal Energies -480.114486 Eh
Sum of electronic and thermal Enthalpies -480.113542 Eh
Sum of electronic and thermal Free Energies -480.164006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7479 2.3068 -3.9062 4.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0934 -61.7012 -64.3834 -4.4830 4.2302 -2.4235

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