GENERAL INFO

Title: 000052961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -748.850657559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 0.9524 -0.8639 1.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9296 -101.3914 -102.4456 -1.8644 4.7689 1.8265

JOB |

Energies

Energy Value Units
SCF Done: -748.850580462 Eh
Zero-point correction 0.288608 Eh
Thermal correction to Energy 0.304444 Eh
Thermal correction to Enthalpy 0.305389 Eh
Thermal correction to Gibbs Free Energy 0.244865 Eh
Sum of electronic and zero-point Energies -748.561973 Eh
Sum of electronic and thermal Energies -748.546136 Eh
Sum of electronic and thermal Enthalpies -748.545192 Eh
Sum of electronic and thermal Free Energies -748.605715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 0.1423 1.2838 1.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1779 -100.0546 -104.5712 -1.6939 4.0947 0.5270

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