GENERAL INFO

Title: 000282876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180629
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: -820.670398181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 0.5046 -1.3784 2.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7183 -109.9455 -100.0682 -0.8255 6.2044 -3.8436

JOB |

Energies

Energy Value Units
SCF Done: -820.670409618 Eh
Zero-point correction 0.239807 Eh
Thermal correction to Energy 0.255786 Eh
Thermal correction to Enthalpy 0.256730 Eh
Thermal correction to Gibbs Free Energy 0.193595 Eh
Sum of electronic and zero-point Energies -820.430603 Eh
Sum of electronic and thermal Energies -820.414624 Eh
Sum of electronic and thermal Enthalpies -820.413680 Eh
Sum of electronic and thermal Free Energies -820.476815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5331 -1.4085 0.0099 2.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4350 -98.0638 -111.2989 7.3038 0.0462 0.0314

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