GENERAL INFO

Title: 000115288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93880
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: -517.186653551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8200 0.9408 0.4518 2.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4769 -64.8644 -66.4991 -5.6536 -5.3474 1.8916

JOB |

Energies

Energy Value Units
SCF Done: -517.186691034 Eh
Zero-point correction 0.203163 Eh
Thermal correction to Energy 0.213185 Eh
Thermal correction to Enthalpy 0.214129 Eh
Thermal correction to Gibbs Free Energy 0.168085 Eh
Sum of electronic and zero-point Energies -516.983528 Eh
Sum of electronic and thermal Energies -516.973507 Eh
Sum of electronic and thermal Enthalpies -516.972562 Eh
Sum of electronic and thermal Free Energies -517.018606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 -0.8681 -0.5117 2.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2078 -62.9263 -67.5243 -7.4901 -0.4501 0.5910

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