GENERAL INFO

Title: 000243853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147374
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: -403.889531371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2699 -1.8607 0.1826 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4092 -57.9561 -54.8774 2.1221 4.1085 -0.9000

JOB |

Energies

Energy Value Units
SCF Done: -403.889528668 Eh
Zero-point correction 0.187449 Eh
Thermal correction to Energy 0.198054 Eh
Thermal correction to Enthalpy 0.198998 Eh
Thermal correction to Gibbs Free Energy 0.151376 Eh
Sum of electronic and zero-point Energies -403.702079 Eh
Sum of electronic and thermal Energies -403.691474 Eh
Sum of electronic and thermal Enthalpies -403.690530 Eh
Sum of electronic and thermal Free Energies -403.738153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2399 1.5982 0.9780 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7406 -55.9310 -55.5508 4.9560 -2.1734 -0.6413

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