GENERAL INFO

Title: 000158398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97093
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: -783.837502699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9474 -0.1959 0.4680 1.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9676 -90.5801 -112.7721 -11.5184 -4.5031 -6.9265

JOB |

Energies

Energy Value Units
SCF Done: -783.837470372 Eh
Zero-point correction 0.255769 Eh
Thermal correction to Energy 0.271025 Eh
Thermal correction to Enthalpy 0.271969 Eh
Thermal correction to Gibbs Free Energy 0.212722 Eh
Sum of electronic and zero-point Energies -783.581702 Eh
Sum of electronic and thermal Energies -783.566445 Eh
Sum of electronic and thermal Enthalpies -783.565501 Eh
Sum of electronic and thermal Free Energies -783.624749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9076 0.2349 -0.5257 1.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3175 -89.2047 -113.0520 11.1564 6.3061 -3.6317

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