GENERAL INFO

Title: 000055487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37064
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: -782.497965749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1400 3.3405 0.2658 9.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0015 -94.7793 -98.8121 -8.3257 -2.6291 -1.1423

JOB |

Energies

Energy Value Units
SCF Done: -782.497959489 Eh
Zero-point correction 0.233576 Eh
Thermal correction to Energy 0.248162 Eh
Thermal correction to Enthalpy 0.249106 Eh
Thermal correction to Gibbs Free Energy 0.191778 Eh
Sum of electronic and zero-point Energies -782.264383 Eh
Sum of electronic and thermal Energies -782.249798 Eh
Sum of electronic and thermal Enthalpies -782.248854 Eh
Sum of electronic and thermal Free Energies -782.306181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1460 3.3316 -0.1428 9.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6995 -95.1709 -98.7389 8.8034 -2.2096 1.0143

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