GENERAL INFO

Title: 000186480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: -783.815962572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2009 -0.8605 3.2177 3.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3181 -111.0477 -91.8034 12.3145 7.8613 1.6137

JOB |

Energies

Energy Value Units
SCF Done: -783.815912966 Eh
Zero-point correction 0.254283 Eh
Thermal correction to Energy 0.270877 Eh
Thermal correction to Enthalpy 0.271821 Eh
Thermal correction to Gibbs Free Energy 0.209800 Eh
Sum of electronic and zero-point Energies -783.561630 Eh
Sum of electronic and thermal Energies -783.545036 Eh
Sum of electronic and thermal Enthalpies -783.544092 Eh
Sum of electronic and thermal Free Energies -783.606113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4932 1.2241 2.8674 3.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2396 -100.4023 -101.2489 13.3878 -2.4897 10.8534

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