GENERAL INFO

Title: 000201512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -709.863460273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4207 1.3940 -1.3310 3.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8309 -93.8739 -95.7977 -20.6126 12.6904 1.4015

JOB |

Energies

Energy Value Units
SCF Done: -709.863430545 Eh
Zero-point correction 0.274754 Eh
Thermal correction to Energy 0.290253 Eh
Thermal correction to Enthalpy 0.291197 Eh
Thermal correction to Gibbs Free Energy 0.231654 Eh
Sum of electronic and zero-point Energies -709.588676 Eh
Sum of electronic and thermal Energies -709.573178 Eh
Sum of electronic and thermal Enthalpies -709.572234 Eh
Sum of electronic and thermal Free Energies -709.631777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3906 1.5278 1.2587 3.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0630 -95.0481 -95.3349 21.5707 11.2531 -1.5866

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