GENERAL INFO

Title: 000228069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2
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: -441.084248184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 -2.0088 -0.6814 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7163 -59.0781 -57.7985 1.8598 -0.1827 -0.6195

JOB |

Energies

Energy Value Units
SCF Done: -441.084237702 Eh
Zero-point correction 0.187087 Eh
Thermal correction to Energy 0.198418 Eh
Thermal correction to Enthalpy 0.199363 Eh
Thermal correction to Gibbs Free Energy 0.149272 Eh
Sum of electronic and zero-point Energies -440.897151 Eh
Sum of electronic and thermal Energies -440.885819 Eh
Sum of electronic and thermal Enthalpies -440.884875 Eh
Sum of electronic and thermal Free Energies -440.934966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4466 -2.0070 0.7180 2.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8490 -59.2230 -57.8644 -1.9066 0.0638 0.6946

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