GENERAL INFO

Title: 000203500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -480.074117031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1384 0.8545 0.8547 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4852 -66.2385 -57.8180 2.1108 3.4326 1.3777

JOB |

Energies

Energy Value Units
SCF Done: -480.074031272 Eh
Zero-point correction 0.202576 Eh
Thermal correction to Energy 0.213988 Eh
Thermal correction to Enthalpy 0.214933 Eh
Thermal correction to Gibbs Free Energy 0.164041 Eh
Sum of electronic and zero-point Energies -479.871455 Eh
Sum of electronic and thermal Energies -479.860043 Eh
Sum of electronic and thermal Enthalpies -479.859099 Eh
Sum of electronic and thermal Free Energies -479.909990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1062 -1.1198 -0.5857 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5233 -63.8406 -60.5912 -3.4153 -3.0918 3.8050

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