GENERAL INFO

Title: 000007877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 1
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: -403.979473463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2242 3.5942 0.1048 3.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3104 -55.9049 -58.0480 3.4351 0.0736 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -403.979480900 Eh
Zero-point correction 0.187857 Eh
Thermal correction to Energy 0.198737 Eh
Thermal correction to Enthalpy 0.199681 Eh
Thermal correction to Gibbs Free Energy 0.152386 Eh
Sum of electronic and zero-point Energies -403.791624 Eh
Sum of electronic and thermal Energies -403.780744 Eh
Sum of electronic and thermal Enthalpies -403.779800 Eh
Sum of electronic and thermal Free Energies -403.827095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1971 3.6047 0.0137 3.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4738 -55.9336 -58.0482 -3.7056 -0.0076 0.0034

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