GENERAL INFO

Title: 000030022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 4
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: -1049.17220901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4871 -1.4337 -0.5784 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1599 -123.7900 -132.2002 4.0251 2.5505 2.0666

JOB |

Energies

Energy Value Units
SCF Done: -1049.17222947 Eh
Zero-point correction 0.289197 Eh
Thermal correction to Energy 0.306490 Eh
Thermal correction to Enthalpy 0.307434 Eh
Thermal correction to Gibbs Free Energy 0.243657 Eh
Sum of electronic and zero-point Energies -1048.883032 Eh
Sum of electronic and thermal Energies -1048.865739 Eh
Sum of electronic and thermal Enthalpies -1048.864795 Eh
Sum of electronic and thermal Free Energies -1048.928572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4550 -1.5587 0.2289 2.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1474 -123.6656 -132.4585 -4.2897 2.6030 -0.4983

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