GENERAL INFO

Title: 000111305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88549
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: -783.703484522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6432 3.9423 -0.0310 3.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8111 -102.9341 -103.2354 13.3500 -3.3408 -8.1074

JOB |

Energies

Energy Value Units
SCF Done: -783.703485480 Eh
Zero-point correction 0.251071 Eh
Thermal correction to Energy 0.269467 Eh
Thermal correction to Enthalpy 0.270411 Eh
Thermal correction to Gibbs Free Energy 0.202749 Eh
Sum of electronic and zero-point Energies -783.452415 Eh
Sum of electronic and thermal Energies -783.434018 Eh
Sum of electronic and thermal Enthalpies -783.433074 Eh
Sum of electronic and thermal Free Energies -783.500737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7771 -3.8866 -0.4932 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4800 -102.9701 -102.2178 14.7130 2.4601 6.3996

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