GENERAL INFO

Title: 000057340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -649.499363698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4270 -0.1343 0.2239 0.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0700 -80.0184 -92.1544 7.5571 0.0603 0.3692

JOB |

Energies

Energy Value Units
SCF Done: -649.499384843 Eh
Zero-point correction 0.237625 Eh
Thermal correction to Energy 0.251341 Eh
Thermal correction to Enthalpy 0.252285 Eh
Thermal correction to Gibbs Free Energy 0.196096 Eh
Sum of electronic and zero-point Energies -649.261759 Eh
Sum of electronic and thermal Energies -649.248044 Eh
Sum of electronic and thermal Enthalpies -649.247099 Eh
Sum of electronic and thermal Free Energies -649.303289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4286 -0.1426 -0.2154 0.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1127 -80.2812 -92.0508 -7.5386 0.5600 -1.0828

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