GENERAL INFO

Title: 000029939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.129421665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0132 0.7698 0.1364 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3278 -71.4585 -71.6559 -0.9539 -4.1553 -1.1597

JOB |

Energies

Energy Value Units
SCF Done: -518.129437409 Eh
Zero-point correction 0.209375 Eh
Thermal correction to Energy 0.220369 Eh
Thermal correction to Enthalpy 0.221313 Eh
Thermal correction to Gibbs Free Energy 0.171949 Eh
Sum of electronic and zero-point Energies -517.920063 Eh
Sum of electronic and thermal Energies -517.909068 Eh
Sum of electronic and thermal Enthalpies -517.908124 Eh
Sum of electronic and thermal Free Energies -517.957488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0154 0.7743 0.0410 2.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0555 -72.0935 -71.1898 2.2540 -3.1973 1.0161

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