GENERAL INFO

Title: 000031576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -556.196108503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6980 0.8987 0.0035 1.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5829 -70.1516 -77.6536 -0.9551 2.0103 -0.7709

JOB |

Energies

Energy Value Units
SCF Done: -556.196113861 Eh
Zero-point correction 0.214134 Eh
Thermal correction to Energy 0.226078 Eh
Thermal correction to Enthalpy 0.227022 Eh
Thermal correction to Gibbs Free Energy 0.175659 Eh
Sum of electronic and zero-point Energies -555.981980 Eh
Sum of electronic and thermal Energies -555.970036 Eh
Sum of electronic and thermal Enthalpies -555.969092 Eh
Sum of electronic and thermal Free Energies -556.020455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 -0.8780 -0.0692 1.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6971 -70.4385 -77.4996 -0.8212 -2.1152 1.3619

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