GENERAL INFO

Title: 000070838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -782.575729947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7730 -2.9385 -0.0010 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0360 -108.4285 -91.5730 3.0494 -0.0002 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -782.575730944 Eh
Zero-point correction 0.230773 Eh
Thermal correction to Energy 0.245590 Eh
Thermal correction to Enthalpy 0.246534 Eh
Thermal correction to Gibbs Free Energy 0.186699 Eh
Sum of electronic and zero-point Energies -782.344958 Eh
Sum of electronic and thermal Energies -782.330141 Eh
Sum of electronic and thermal Enthalpies -782.329197 Eh
Sum of electronic and thermal Free Energies -782.389032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7144 2.9733 -0.0002 3.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0814 -108.9140 -91.5733 -3.3880 0.0011 0.0013

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