GENERAL INFO

Title: 000202774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -820.677583173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3887 1.6609 1.5836 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6630 -96.4836 -103.9822 5.0677 2.2470 -3.4883

JOB |

Energies

Energy Value Units
SCF Done: -820.677597595 Eh
Zero-point correction 0.239699 Eh
Thermal correction to Energy 0.255587 Eh
Thermal correction to Enthalpy 0.256531 Eh
Thermal correction to Gibbs Free Energy 0.195533 Eh
Sum of electronic and zero-point Energies -820.437899 Eh
Sum of electronic and thermal Energies -820.422011 Eh
Sum of electronic and thermal Enthalpies -820.421066 Eh
Sum of electronic and thermal Free Energies -820.482064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3329 1.5055 1.7440 2.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2008 -96.1331 -104.8001 4.6416 2.8010 -2.6743

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