GENERAL INFO

Title: 000089194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58248
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: -783.792227593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4224 2.0672 -1.1417 3.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1848 -96.4629 -102.0914 1.8958 0.7841 -5.4299

JOB |

Energies

Energy Value Units
SCF Done: -783.792209200 Eh
Zero-point correction 0.255588 Eh
Thermal correction to Energy 0.271932 Eh
Thermal correction to Enthalpy 0.272876 Eh
Thermal correction to Gibbs Free Energy 0.210077 Eh
Sum of electronic and zero-point Energies -783.536622 Eh
Sum of electronic and thermal Energies -783.520277 Eh
Sum of electronic and thermal Enthalpies -783.519333 Eh
Sum of electronic and thermal Free Energies -783.582133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5191 1.9776 -1.0899 3.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7461 -96.4528 -102.5043 0.3977 0.5256 -5.1760

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