GENERAL INFO

Title: 000240943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.119401426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3517 -2.2240 0.5418 7.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6731 -113.1550 -127.9413 3.9620 14.8881 0.8319

JOB |

Energies

Energy Value Units
SCF Done: -974.119319456 Eh
Zero-point correction 0.286240 Eh
Thermal correction to Energy 0.304887 Eh
Thermal correction to Enthalpy 0.305831 Eh
Thermal correction to Gibbs Free Energy 0.237488 Eh
Sum of electronic and zero-point Energies -973.833080 Eh
Sum of electronic and thermal Energies -973.814432 Eh
Sum of electronic and thermal Enthalpies -973.813488 Eh
Sum of electronic and thermal Free Energies -973.881832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4551 1.8923 -0.3529 7.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5271 -114.0455 -128.0179 -2.6788 -15.6591 2.2291

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