GENERAL INFO

Title: 000055486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37069
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: -782.529434531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9392 -1.0201 0.0709 8.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2199 -92.1809 -98.9377 -1.5779 0.0875 0.3544

JOB |

Energies

Energy Value Units
SCF Done: -782.529434645 Eh
Zero-point correction 0.234880 Eh
Thermal correction to Energy 0.249228 Eh
Thermal correction to Enthalpy 0.250173 Eh
Thermal correction to Gibbs Free Energy 0.193441 Eh
Sum of electronic and zero-point Energies -782.294555 Eh
Sum of electronic and thermal Energies -782.280206 Eh
Sum of electronic and thermal Enthalpies -782.279262 Eh
Sum of electronic and thermal Free Energies -782.335993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9427 -0.9945 0.0367 8.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4415 -92.3100 -98.9363 -2.0544 -0.0321 0.3534

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