GENERAL INFO

Title: 000048100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -750.288761490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7454 -3.9580 -1.5246 5.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1050 -101.4189 -104.6780 18.5739 1.4238 -7.2650

JOB |

Energies

Energy Value Units
SCF Done: -750.288773992 Eh
Zero-point correction 0.323607 Eh
Thermal correction to Energy 0.342099 Eh
Thermal correction to Enthalpy 0.343043 Eh
Thermal correction to Gibbs Free Energy 0.272945 Eh
Sum of electronic and zero-point Energies -749.965167 Eh
Sum of electronic and thermal Energies -749.946675 Eh
Sum of electronic and thermal Enthalpies -749.945731 Eh
Sum of electronic and thermal Free Energies -750.015829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4307 3.6948 -0.3285 5.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3814 -100.7394 -100.3312 -15.8720 5.4034 -5.8740

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