GENERAL INFO

Title: 000027917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -689.978183759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8427 -0.4441 -0.3472 1.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3280 -73.6729 -99.2325 -14.8085 1.8335 3.6680

JOB |

Energies

Energy Value Units
SCF Done: -689.978190485 Eh
Zero-point correction 0.286920 Eh
Thermal correction to Energy 0.303294 Eh
Thermal correction to Enthalpy 0.304238 Eh
Thermal correction to Gibbs Free Energy 0.241624 Eh
Sum of electronic and zero-point Energies -689.691271 Eh
Sum of electronic and thermal Energies -689.674897 Eh
Sum of electronic and thermal Enthalpies -689.673952 Eh
Sum of electronic and thermal Free Energies -689.736567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8220 -0.4701 -0.3626 1.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2512 -75.2628 -98.9639 -16.0665 1.0709 4.5592

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