GENERAL INFO

Title: 000030903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20516
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: -479.107643790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2994 -1.4029 1.2763 1.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3232 -63.0436 -61.0525 -0.0842 -0.4271 2.0500

JOB |

Energies

Energy Value Units
SCF Done: -479.107649497 Eh
Zero-point correction 0.194790 Eh
Thermal correction to Energy 0.205893 Eh
Thermal correction to Enthalpy 0.206837 Eh
Thermal correction to Gibbs Free Energy 0.156158 Eh
Sum of electronic and zero-point Energies -478.912859 Eh
Sum of electronic and thermal Energies -478.901757 Eh
Sum of electronic and thermal Enthalpies -478.900813 Eh
Sum of electronic and thermal Free Energies -478.951492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3262 -1.4212 1.2494 1.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3510 -62.9543 -61.2315 0.1813 -0.5949 2.0808

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