GENERAL INFO

Title: 000202999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.872516718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5481 -3.5333 0.4871 11.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0758 -79.6381 -85.2560 9.5686 -4.4654 -3.0287

JOB |

Energies

Energy Value Units
SCF Done: -633.872537344 Eh
Zero-point correction 0.261321 Eh
Thermal correction to Energy 0.275426 Eh
Thermal correction to Enthalpy 0.276370 Eh
Thermal correction to Gibbs Free Energy 0.217730 Eh
Sum of electronic and zero-point Energies -633.611216 Eh
Sum of electronic and thermal Energies -633.597112 Eh
Sum of electronic and thermal Enthalpies -633.596168 Eh
Sum of electronic and thermal Free Energies -633.654807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2746 -3.7358 -0.1745 10.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6328 -79.8823 -86.3763 -7.6991 -0.7192 1.6685

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