GENERAL INFO

Title: 000178825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -820.672246865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9975 -1.5695 -3.6478 4.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9993 -109.3449 -100.6253 -11.8848 -14.4261 -2.3346

JOB |

Energies

Energy Value Units
SCF Done: -820.672267637 Eh
Zero-point correction 0.239616 Eh
Thermal correction to Energy 0.255370 Eh
Thermal correction to Enthalpy 0.256314 Eh
Thermal correction to Gibbs Free Energy 0.194238 Eh
Sum of electronic and zero-point Energies -820.432652 Eh
Sum of electronic and thermal Energies -820.416898 Eh
Sum of electronic and thermal Enthalpies -820.415954 Eh
Sum of electronic and thermal Free Energies -820.478030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2573 1.6470 -3.5318 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4109 -106.8757 -104.1884 -13.1323 12.6433 2.3673

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