GENERAL INFO

Title: 000124148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.530847191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2715 2.9042 0.1658 2.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0885 -77.3867 -87.6156 10.2044 -4.3395 -1.0309

JOB |

Energies

Energy Value Units
SCF Done: -632.530848656 Eh
Zero-point correction 0.240017 Eh
Thermal correction to Energy 0.253578 Eh
Thermal correction to Enthalpy 0.254522 Eh
Thermal correction to Gibbs Free Energy 0.200871 Eh
Sum of electronic and zero-point Energies -632.290831 Eh
Sum of electronic and thermal Energies -632.277271 Eh
Sum of electronic and thermal Enthalpies -632.276326 Eh
Sum of electronic and thermal Free Energies -632.329978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2390 2.9066 -0.1750 2.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8478 -77.5408 -87.6648 -10.3814 -4.2431 0.9295

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