GENERAL INFO

Title: 000130694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -858.689847311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4003 -2.5894 2.0933 4.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2946 -99.1859 -111.7089 14.7713 -7.9370 -1.6490

JOB |

Energies

Energy Value Units
SCF Done: -858.689849719 Eh
Zero-point correction 0.244544 Eh
Thermal correction to Energy 0.260716 Eh
Thermal correction to Enthalpy 0.261660 Eh
Thermal correction to Gibbs Free Energy 0.200374 Eh
Sum of electronic and zero-point Energies -858.445305 Eh
Sum of electronic and thermal Energies -858.429134 Eh
Sum of electronic and thermal Enthalpies -858.428189 Eh
Sum of electronic and thermal Free Energies -858.489475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4128 2.5990 2.0609 4.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8542 -99.0321 -111.6729 14.1314 7.3127 1.6697

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