GENERAL INFO

Title: 000251740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.138482085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3531 -2.1414 -0.0075 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5348 -62.5019 -62.8843 -2.4293 -0.0041 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -479.138482191 Eh
Zero-point correction 0.192121 Eh
Thermal correction to Energy 0.204153 Eh
Thermal correction to Enthalpy 0.205097 Eh
Thermal correction to Gibbs Free Energy 0.154724 Eh
Sum of electronic and zero-point Energies -478.946361 Eh
Sum of electronic and thermal Energies -478.934329 Eh
Sum of electronic and thermal Enthalpies -478.933385 Eh
Sum of electronic and thermal Free Energies -478.983758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3157 2.1647 -0.0004 2.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6340 -62.5112 -62.8844 -2.3988 0.0028 -0.0007

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