GENERAL INFO

Title: 000079614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51205
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: -479.146579669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5280 2.6481 -0.1386 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7002 -66.7062 -59.3962 1.9335 -0.1369 0.4395

JOB |

Energies

Energy Value Units
SCF Done: -479.146574117 Eh
Zero-point correction 0.196291 Eh
Thermal correction to Energy 0.207171 Eh
Thermal correction to Enthalpy 0.208115 Eh
Thermal correction to Gibbs Free Energy 0.158534 Eh
Sum of electronic and zero-point Energies -478.950283 Eh
Sum of electronic and thermal Energies -478.939403 Eh
Sum of electronic and thermal Enthalpies -478.938459 Eh
Sum of electronic and thermal Free Energies -478.988041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4791 -2.6765 0.1239 3.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5010 -66.9578 -59.3911 -1.5315 0.0985 0.4001

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