GENERAL INFO

Title: 000232025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO
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: -403.932171423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8435 -3.4904 -0.0332 5.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4897 -55.4186 -54.5055 -10.9700 -0.1527 -0.0576

JOB |

Energies

Energy Value Units
SCF Done: -403.932175129 Eh
Zero-point correction 0.187819 Eh
Thermal correction to Energy 0.199266 Eh
Thermal correction to Enthalpy 0.200210 Eh
Thermal correction to Gibbs Free Energy 0.149126 Eh
Sum of electronic and zero-point Energies -403.744356 Eh
Sum of electronic and thermal Energies -403.732909 Eh
Sum of electronic and thermal Enthalpies -403.731965 Eh
Sum of electronic and thermal Free Energies -403.783049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8194 3.5170 0.0008 5.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2217 -55.7788 -54.5045 -12.0880 -0.0011 0.0000

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