GENERAL INFO

Title: 000269205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163799
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: -820.676314410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0698 0.0147 1.1566 8.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8809 -103.9026 -101.1364 3.4104 5.1372 6.7844

JOB |

Energies

Energy Value Units
SCF Done: -820.676307176 Eh
Zero-point correction 0.237819 Eh
Thermal correction to Energy 0.254559 Eh
Thermal correction to Enthalpy 0.255503 Eh
Thermal correction to Gibbs Free Energy 0.191484 Eh
Sum of electronic and zero-point Energies -820.438488 Eh
Sum of electronic and thermal Energies -820.421748 Eh
Sum of electronic and thermal Enthalpies -820.420804 Eh
Sum of electronic and thermal Free Energies -820.484824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0374 -0.1130 1.3582 8.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6558 -103.1179 -102.1925 4.1663 -4.8860 -6.7399

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