GENERAL INFO

Title: 000153443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98227
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: -479.116215242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1516 -1.1291 0.2636 1.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9818 -57.0070 -58.5286 -1.4461 1.8274 1.1011

JOB |

Energies

Energy Value Units
SCF Done: -479.116174466 Eh
Zero-point correction 0.192835 Eh
Thermal correction to Energy 0.204943 Eh
Thermal correction to Enthalpy 0.205887 Eh
Thermal correction to Gibbs Free Energy 0.153194 Eh
Sum of electronic and zero-point Energies -478.923340 Eh
Sum of electronic and thermal Energies -478.911231 Eh
Sum of electronic and thermal Enthalpies -478.910287 Eh
Sum of electronic and thermal Free Energies -478.962981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 1.1491 -0.0984 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1052 -57.3174 -58.1681 1.2928 -1.5982 1.1963

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