GENERAL INFO

Title: 000127327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -749.087819745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2351 2.8231 0.5691 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7621 -104.1586 -101.9466 8.0374 1.8773 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -749.087721132 Eh
Zero-point correction 0.300225 Eh
Thermal correction to Energy 0.317539 Eh
Thermal correction to Enthalpy 0.318483 Eh
Thermal correction to Gibbs Free Energy 0.255782 Eh
Sum of electronic and zero-point Energies -748.787496 Eh
Sum of electronic and thermal Energies -748.770182 Eh
Sum of electronic and thermal Enthalpies -748.769238 Eh
Sum of electronic and thermal Free Energies -748.831939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3619 -2.8072 0.2973 3.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3307 -104.8871 -102.0097 7.6035 -1.0222 -0.0221

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