GENERAL INFO

Title: 000138713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71870
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: -632.470835222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4228 0.1441 -0.4140 6.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8316 -80.5420 -84.9481 0.6159 -0.5526 0.5346

JOB |

Energies

Energy Value Units
SCF Done: -632.470829951 Eh
Zero-point correction 0.238358 Eh
Thermal correction to Energy 0.252490 Eh
Thermal correction to Enthalpy 0.253434 Eh
Thermal correction to Gibbs Free Energy 0.197124 Eh
Sum of electronic and zero-point Energies -632.232472 Eh
Sum of electronic and thermal Energies -632.218340 Eh
Sum of electronic and thermal Enthalpies -632.217396 Eh
Sum of electronic and thermal Free Energies -632.273706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4215 0.1000 -0.4432 6.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1562 -80.5210 -84.9559 0.4577 -0.6053 0.4683

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