GENERAL INFO

Title: 000048576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 3
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: -992.508214580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1997 0.9965 0.3124 1.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7280 -128.9796 -130.1638 3.7468 4.8373 3.1169

JOB |

Energies

Energy Value Units
SCF Done: -992.508275532 Eh
Zero-point correction 0.316068 Eh
Thermal correction to Energy 0.337010 Eh
Thermal correction to Enthalpy 0.337954 Eh
Thermal correction to Gibbs Free Energy 0.263620 Eh
Sum of electronic and zero-point Energies -992.192207 Eh
Sum of electronic and thermal Energies -992.171266 Eh
Sum of electronic and thermal Enthalpies -992.170322 Eh
Sum of electronic and thermal Free Energies -992.244656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1233 1.0974 -0.2497 1.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4075 -127.9326 -130.4983 -3.9848 4.2538 -3.3254

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