GENERAL INFO

Title: 000139428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -516.946573667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 -0.9897 -3.4249 3.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8545 -65.6957 -75.2318 -1.1802 8.0390 -1.1867

JOB |

Energies

Energy Value Units
SCF Done: -516.946593122 Eh
Zero-point correction 0.185523 Eh
Thermal correction to Energy 0.196755 Eh
Thermal correction to Enthalpy 0.197699 Eh
Thermal correction to Gibbs Free Energy 0.146293 Eh
Sum of electronic and zero-point Energies -516.761070 Eh
Sum of electronic and thermal Energies -516.749838 Eh
Sum of electronic and thermal Enthalpies -516.748894 Eh
Sum of electronic and thermal Free Energies -516.800300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3523 0.4214 -3.4830 3.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2058 -66.2367 -74.0605 -4.1690 7.0165 2.1318

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