GENERAL INFO

Title: 000002196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -744.566333034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 -0.4700 0.5521 0.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3889 -105.1849 -91.7026 3.5897 11.1481 -2.7033

JOB |

Energies

Energy Value Units
SCF Done: -744.566311229 Eh
Zero-point correction 0.228898 Eh
Thermal correction to Energy 0.243383 Eh
Thermal correction to Enthalpy 0.244327 Eh
Thermal correction to Gibbs Free Energy 0.186621 Eh
Sum of electronic and zero-point Energies -744.337413 Eh
Sum of electronic and thermal Energies -744.322929 Eh
Sum of electronic and thermal Enthalpies -744.321985 Eh
Sum of electronic and thermal Free Energies -744.379690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3478 0.0431 -0.7181 0.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5338 -103.3550 -94.0630 -8.0460 -6.1505 5.4593

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