GENERAL INFO

Title: 000279558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.697299223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5963 4.4270 0.3113 4.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7865 -119.8977 -105.8175 1.2602 0.1528 -0.9992

JOB |

Energies

Energy Value Units
SCF Done: -820.697329216 Eh
Zero-point correction 0.239642 Eh
Thermal correction to Energy 0.255899 Eh
Thermal correction to Enthalpy 0.256843 Eh
Thermal correction to Gibbs Free Energy 0.193595 Eh
Sum of electronic and zero-point Energies -820.457687 Eh
Sum of electronic and thermal Energies -820.441431 Eh
Sum of electronic and thermal Enthalpies -820.440486 Eh
Sum of electronic and thermal Free Energies -820.503735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5354 -4.4456 0.0186 4.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5300 -119.7085 -105.7475 -0.2758 0.0883 -0.0159

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